PhytoHub: Showing entry for L-Histidine

L-Histidine

Identification

PhytoHub ID

PHUB002343

Name

L-Histidine

Systematic Name

(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid

Synonyms

(S)-1H-Imidazole-4-alanine
Histidine
Histidine, L isomer
Histidine, L-isomer
L-Histidine
L-isomer Histidine

CAS Number

71-00-1

Average Mass

155.157

Monoisotopic Mass

155.069476542

Chemical Formula

C₆H₉N₃O₂

IUPAC Name

(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid

InChI Key

HNDVDQJCIGZPNO-YFKPBYRVSA-N

InChI Identifier

InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1

SMILES

[H][C@](N)(CC1=CN=CN1)C(O)=O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 6.20e+01 g/l
LogS (ALOGPS): -0.40
LogP (ALOGPS): -3.09
Hydrogen Acceptors: 4
Hydrogen Donors: 3
Rotatable Bond Count: 3
Polar Surface Area: 92.0
Refractivity: 38.059
Polarizability: 14.754739034097117
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): 9.437137464922305
pKa (strongest acidic): 1.849972676704367
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

External Links

PubChem: 6274

Taxonomy as Food Phytochemical

Family: N-containing compounds
Class: Amino acids
Sub-class: Not Available

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Carboxylic acids and derivatives
Super-class: Organic acids and derivatives
Sub-class: Amino acids, peptides, and analogues
Direct Parent Name: Histidine and derivatives
Alternative Parent Names: ["Amino acids", "Aralkylamines", "Azacyclic compounds", "Carbonyl compounds", "Carboxylic acids", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Imidazolyl carboxylic acids and derivatives", "L-alpha-amino acids", "Monoalkylamines", "Monocarboxylic acids and derivatives", "Organic oxides", "Organopnictogen compounds"]
External Descriptor Annotations: ["Common amino acids", "L-alpha-amino acid", "histidine", "proteinogenic amino acid"]
Substituent Names: ["Alpha-amino acid", "Amine", "Amino acid", "Aralkylamine", "Aromatic heteromonocyclic compound", "Azacycle", "Azole", "Carbonyl group", "Carboxylic acid", "Heteroaromatic compound", "Histidine or derivatives", "Hydrocarbon derivative", "Imidazole", "Imidazolyl carboxylic acid derivative", "L-alpha-amino acid", "Monocarboxylic acid or derivatives", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Primary aliphatic amine", "Primary amine"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

GC-MS	GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)	Positive	Not Available	View Spectrum	(82.0,0.04004004);(83.0,0.016016016);(85.0,0.008008008);(86.0,0.01001001);(87.0,0.003003003);(95.0,0.001001001);(96.0,0.004004004);(97.0,0.003003003);(98.0,0.007007007);(99.0,0.002002002);(100.0,0.0840840841);(101.0,0.013013013);(102.0,0.001001001);(105.0,0.001001001);(110.0,0.008008008);(111.0,0.006006006);(112.0,0.017017017);(114.0,0.003003003);(115.0,0.002002002);(116.0,0.004004004);(117.0,0.006006006);(118.0,0.001001001);(119.0,0.001001001);(123.0,0.002002002);(124.0,0.002002002);(125.0,0.003003003);(126.0,0.013013013);(127.0,0.004004004);(128.0,0.004004004);(130.0,0.01001001);(131.0,0.007007007);(132.0,0.017017017);(133.0,0.007007007);(134.0,0.001001001);(135.0,0.001001001);(136.0,0.001001001);(138.0,0.002002002);(139.0,0.004004004);(140.0,0.002002002);(141.0,0.001001001);(142.0,0.001001001);(144.0,0.003003003);(145.0,0.001001001);(146.0,0.003003003);(147.0,0.041041041);(148.0,0.005005005);(149.0,0.004004004);(150.0,0.006006006);(151.0,0.003003003);(152.0,0.002002002);(153.0,0.042042042);(154.0,1.0);(155.0,0.3123123123);(156.0,0.0550550551);(157.0,0.009009009);(158.0,0.003003003);(159.0,0.004004004);(160.0,0.004004004);(162.0,0.001001001);(163.0,0.001001001);(165.0,0.002002002);(166.0,0.027027027);(167.0,0.01001001);(168.0,0.002002002);(169.0,0.001001001);(170.0,0.002002002);(172.0,0.001001001);(174.0,0.002002002);(175.0,0.001001001);(180.0,0.001001001);(181.0,0.003003003);(182.0,0.021021021);(183.0,0.009009009);(184.0,0.005005005);(185.0,0.002002002);(190.0,0.003003003);(191.0,0.001001001);(195.0,0.001001001);(197.0,0.001001001);(199.0,0.001001001);(201.0,0.001001001);(202.0,0.001001001);(203.0,0.006006006);(206.0,0.001001001);(210.0,0.001001001);(211.0,0.004004004);(212.0,0.002002002);(213.0,0.002002002);(217.0,0.001001001);(218.0,0.0680680681);(219.0,0.01001001);(220.0,0.004004004);(223.0,0.001001001);(224.0,0.002002002);(225.0,0.003003003);(226.0,0.016016016);(227.0,0.004004004);(228.0,0.003003003);(237.0,0.003003003);(238.0,0.042042042);(239.0,0.016016016);(240.0,0.006006006);(241.0,0.001001001);(252.0,0.003003003);(253.0,0.003003003);(254.0,0.4534534535);(255.0,0.0900900901);(256.0,0.027027027);(257.0,0.021021021);(258.0,0.004004004);(264.0,0.001001001);(266.0,0.015015015);(267.0,0.004004004);(268.0,0.001001001);(280.0,0.001001001);(282.0,0.002002002);(284.0,0.001001001);(326.0,0.001001001);(327.0,0.001001001);(328.0,0.009009009);(329.0,0.005005005);(330.0,0.002002002);(338.0,0.003003003);(339.0,0.002002002);(340.0,0.001001001);(354.0,0.001001001);(355.0,0.001001001);(356.0,0.036036036);(357.0,0.011011011);(358.0,0.002002002);(371.0,0.008008008);(372.0,0.002002002);(373.0,0.001001001)
GC-MS	GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)	Positive	Not Available	View Spectrum	(82.0,0.041041041);(83.0,0.018018018);(84.0,0.023023023);(85.0,0.012012012);(86.0,0.01001001);(87.0,0.003003003);(88.0,0.001001001);(89.0,0.001001001);(92.0,0.001001001);(93.0,0.003003003);(94.0,0.001001001);(95.0,0.002002002);(96.0,0.004004004);(97.0,0.003003003);(98.0,0.01001001);(99.0,0.003003003);(100.0,0.0700700701);(101.0,0.013013013);(102.0,0.006006006);(103.0,0.005005005);(105.0,0.001001001);(108.0,0.001001001);(109.0,0.002002002);(110.0,0.007007007);(111.0,0.005005005);(112.0,0.014014014);(113.0,0.003003003);(114.0,0.001001001);(115.0,0.003003003);(116.0,0.002002002);(117.0,0.005005005);(118.0,0.001001001);(119.0,0.002002002);(120.0,0.001001001);(121.0,0.001001001);(123.0,0.001001001);(124.0,0.002002002);(125.0,0.003003003);(126.0,0.01001001);(127.0,0.002002002);(128.0,0.003003003);(129.0,0.001001001);(130.0,0.007007007);(131.0,0.008008008);(132.0,0.012012012);(133.0,0.008008008);(134.0,0.002002002);(135.0,0.001001001);(136.0,0.001001001);(137.0,0.001001001);(138.0,0.001001001);(139.0,0.004004004);(140.0,0.001001001);(141.0,0.001001001);(144.0,0.001001001);(146.0,0.001001001);(147.0,0.04004004);(148.0,0.007007007);(149.0,0.004004004);(150.0,0.003003003);(151.0,0.003003003);(152.0,0.001001001);(153.0,0.035035035);(154.0,1.0);(155.0,0.2182182182);(156.0,0.0510510511);(157.0,0.007007007);(158.0,0.002002002);(159.0,0.002002002);(160.0,0.002002002);(163.0,0.002002002);(165.0,0.001001001);(166.0,0.016016016);(167.0,0.006006006);(168.0,0.002002002);(172.0,0.001001001);(174.0,0.002002002);(180.0,0.001001001);(181.0,0.001001001);(182.0,0.009009009);(183.0,0.004004004);(184.0,0.002002002);(194.0,0.001001001);(202.0,0.001001001);(203.0,0.002002002);(211.0,0.002002002);(213.0,0.001001001);(218.0,0.035035035);(219.0,0.007007007);(220.0,0.003003003);(225.0,0.002002002);(226.0,0.01001001);(227.0,0.003003003);(228.0,0.001001001);(237.0,0.001001001);(238.0,0.027027027);(239.0,0.008008008);(240.0,0.004004004);(241.0,0.001001001);(252.0,0.001001001);(253.0,0.002002002);(254.0,0.1581581582);(255.0,0.039039039);(256.0,0.015015015);(257.0,0.009009009);(258.0,0.002002002);(266.0,0.006006006);(267.0,0.002002002);(268.0,0.001001001);(328.0,0.003003003);(329.0,0.002002002);(330.0,0.001001001);(338.0,0.001001001);(355.0,0.001001001);(356.0,0.01001001);(357.0,0.003003003);(358.0,0.001001001);(371.0,0.003003003);(372.0,0.001001001)
GC-MS	GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)	Positive	Not Available	View Spectrum	(85.0,0.016016016);(86.0,0.013013013);(87.0,0.004004004);(88.0,0.001001001);(89.0,0.001001001);(90.0,0.001001001);(92.0,0.001001001);(93.0,0.002002002);(95.0,0.001001001);(96.0,0.005005005);(97.0,0.005005005);(98.0,0.013013013);(99.0,0.004004004);(100.0,0.0900900901);(101.0,0.017017017);(102.0,0.007007007);(103.0,0.008008008);(105.0,0.002002002);(108.0,0.001001001);(109.0,0.002002002);(110.0,0.014014014);(111.0,0.007007007);(112.0,0.017017017);(113.0,0.004004004);(114.0,0.002002002);(115.0,0.005005005);(116.0,0.003003003);(117.0,0.007007007);(118.0,0.003003003);(119.0,0.002002002);(120.0,0.002002002);(121.0,0.002002002);(122.0,0.001001001);(123.0,0.002002002);(124.0,0.004004004);(125.0,0.004004004);(126.0,0.015015015);(127.0,0.004004004);(128.0,0.005005005);(129.0,0.002002002);(130.0,0.013013013);(131.0,0.014014014);(132.0,0.022022022);(133.0,0.016016016);(134.0,0.004004004);(135.0,0.002002002);(136.0,0.002002002);(137.0,0.002002002);(138.0,0.003003003);(139.0,0.008008008);(140.0,0.003003003);(141.0,0.003003003);(142.0,0.001001001);(144.0,0.002002002);(146.0,0.003003003);(147.0,0.0550550551);(148.0,0.011011011);(149.0,0.007007007);(150.0,0.004004004);(151.0,0.003003003);(152.0,0.002002002);(153.0,0.039039039);(154.0,1.0);(155.0,0.2232232232);(156.0,0.0570570571);(157.0,0.009009009);(158.0,0.003003003);(159.0,0.003003003);(160.0,0.003003003);(163.0,0.002002002);(165.0,0.002002002);(166.0,0.023023023);(167.0,0.008008008);(168.0,0.003003003);(172.0,0.002002002);(174.0,0.002002002);(175.0,0.001001001);(180.0,0.001001001);(181.0,0.002002002);(182.0,0.017017017);(183.0,0.006006006);(184.0,0.003003003);(190.0,0.001001001);(194.0,0.001001001);(198.0,0.001001001);(202.0,0.001001001);(203.0,0.003003003);(208.0,0.001001001);(211.0,0.002002002);(212.0,0.001001001);(218.0,0.048048048);(219.0,0.01001001);(220.0,0.004004004);(223.0,0.001001001);(224.0,0.001001001);(225.0,0.003003003);(226.0,0.015015015);(227.0,0.004004004);(228.0,0.002002002);(237.0,0.001001001);(238.0,0.034034034);(239.0,0.011011011);(240.0,0.004004004);(241.0,0.001001001);(252.0,0.001001001);(253.0,0.001001001);(254.0,0.1591591592);(255.0,0.041041041);(256.0,0.017017017);(257.0,0.012012012);(258.0,0.003003003);(266.0,0.008008008);(267.0,0.002002002);(268.0,0.002002002);(328.0,0.004004004);(329.0,0.002002002);(330.0,0.001001001);(338.0,0.001001001);(356.0,0.014014014);(357.0,0.005005005);(358.0,0.002002002);(371.0,0.004004004);(372.0,0.002002002)
GC-MS	GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)	Positive	Not Available	View Spectrum	(60.0,0.007007007);(61.0,0.006006006);(62.0,0.001001001);(63.0,0.001001001);(66.0,0.002002002);(67.0,0.002002002);(69.0,0.002002002);(70.0,0.01001001);(71.0,0.006006006);(72.0,0.023023023);(73.0,1.0);(74.0,0.0920920921);(75.0,0.0710710711);(76.0,0.006006006);(77.0,0.023023023);(78.0,0.003003003);(79.0,0.014014014);(80.0,0.002002002);(81.0,0.016016016);(82.0,0.039039039);(83.0,0.016016016);(84.0,0.02002002);(85.0,0.011011011);(86.0,0.009009009);(87.0,0.002002002);(89.0,0.001001001);(92.0,0.001001001);(93.0,0.002002002);(94.0,0.001001001);(95.0,0.002002002);(96.0,0.004004004);(97.0,0.003003003);(98.0,0.009009009);(99.0,0.003003003);(100.0,0.0590590591);(101.0,0.011011011);(102.0,0.005005005);(103.0,0.004004004);(105.0,0.001001001);(108.0,0.001001001);(109.0,0.002002002);(110.0,0.007007007);(111.0,0.004004004);(112.0,0.013013013);(113.0,0.003003003);(114.0,0.001001001);(115.0,0.002002002);(116.0,0.002002002);(117.0,0.004004004);(118.0,0.001001001);(119.0,0.001001001);(120.0,0.001001001);(121.0,0.001001001);(123.0,0.001001001);(124.0,0.002002002);(125.0,0.003003003);(126.0,0.011011011);(127.0,0.002002002);(128.0,0.003003003);(129.0,0.001001001);(130.0,0.007007007);(131.0,0.008008008);(132.0,0.013013013);(133.0,0.009009009);(134.0,0.002002002);(135.0,0.001001001);(136.0,0.001001001);(137.0,0.001001001);(138.0,0.001001001);(139.0,0.005005005);(140.0,0.002002002);(141.0,0.001001001);(144.0,0.001001001);(146.0,0.001001001);(147.0,0.039039039);(148.0,0.006006006);(149.0,0.003003003);(150.0,0.003003003);(151.0,0.002002002);(152.0,0.001001001);(153.0,0.028028028);(154.0,0.8648648649);(155.0,0.1801801802);(156.0,0.045045045);(157.0,0.005005005);(158.0,0.002002002);(159.0,0.002002002);(160.0,0.001001001);(163.0,0.001001001);(165.0,0.001001001);(166.0,0.013013013);(167.0,0.005005005);(168.0,0.001001001);(174.0,0.002002002);(180.0,0.001001001);(181.0,0.001001001);(182.0,0.007007007);(183.0,0.003003003);(184.0,0.002002002);(203.0,0.002002002);(211.0,0.001001001);(218.0,0.035035035);(219.0,0.006006006);(220.0,0.003003003);(225.0,0.002002002);(226.0,0.01001001);(227.0,0.003003003);(228.0,0.001001001);(238.0,0.023023023);(239.0,0.007007007);(240.0,0.003003003);(241.0,0.001001001);(252.0,0.001001001);(253.0,0.001001001);(254.0,0.1321321321);(255.0,0.033033033);(256.0,0.012012012);(257.0,0.007007007);(258.0,0.001001001);(266.0,0.005005005);(267.0,0.001001001);(328.0,0.003003003);(329.0,0.001001001);(338.0,0.001001001);(356.0,0.009009009);(357.0,0.003003003);(358.0,0.001001001);(371.0,0.003003003);(372.0,0.001001001)
GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(70.0,0.016);(71.0,0.009);(72.0,0.035);(76.0,0.009);(77.0,0.018);(78.0,0.002);(79.0,0.009);(80.0,0.002);(81.0,0.034);(82.0,0.054);(83.0,0.025);(84.0,0.03);(85.0,0.015);(86.0,0.012);(87.0,0.005);(93.0,0.003);(95.0,0.003);(96.0,0.005);(97.0,0.004);(98.0,0.011);(99.0,0.004);(100.0,0.082);(101.0,0.013);(102.0,0.006);(103.0,0.006);(105.0,0.001);(109.0,0.002);(110.0,0.009);(111.0,0.006);(112.0,0.016);(113.0,0.003);(114.0,0.002);(115.0,0.004);(116.0,0.003);(117.0,0.007);(118.0,0.002);(119.0,0.004);(120.0,0.002);(121.0,0.001);(123.0,0.002);(124.0,0.003);(125.0,0.003);(126.0,0.013);(127.0,0.003);(128.0,0.004);(129.0,0.002);(130.0,0.011);(131.0,0.013);(132.0,0.021);(133.0,0.015);(134.0,0.003);(135.0,0.002);(136.0,0.001);(137.0,0.002);(138.0,0.002);(139.0,0.007);(140.0,0.002);(141.0,0.002);(142.0,0.001);(144.0,0.002);(146.0,0.001);(150.0,0.004);(151.0,0.003);(152.0,0.001);(153.0,0.044);(154.0,1.0);(155.0,0.233);(156.0,0.06);(157.0,0.008);(158.0,0.003);(159.0,0.003);(160.0,0.003);(163.0,0.002);(165.0,0.002);(166.0,0.02);(167.0,0.008);(168.0,0.002);(172.0,0.001);(174.0,0.005);(180.0,0.002);(181.0,0.002);(182.0,0.034);(183.0,0.008);(184.0,0.003);(190.0,0.001);(192.0,0.002);(193.0,0.001);(194.0,0.001);(202.0,0.001);(203.0,0.003);(211.0,0.002);(218.0,0.055);(219.0,0.01);(220.0,0.007);(225.0,0.003);(226.0,0.016);(227.0,0.005);(228.0,0.002);(238.0,0.035);(239.0,0.01);(240.0,0.004);(241.0,0.001);(252.0,0.001);(253.0,0.002);(254.0,0.208);(255.0,0.05);(256.0,0.02);(257.0,0.012);(258.0,0.002);(266.0,0.008);(267.0,0.002);(268.0,0.001);(328.0,0.006);(329.0,0.002);(330.0,0.001);(338.0,0.002);(356.0,0.017);(357.0,0.006);(358.0,0.002);(371.0,0.006);(372.0,0.002)
GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(70.0,0.088);(71.0,0.049);(72.0,0.16);(76.0,0.037);(77.0,0.088);(78.0,0.015);(79.0,0.059);(80.0,0.005);(81.0,0.048);(82.0,0.027);(83.0,0.053);(84.0,0.131);(85.0,0.069);(86.0,0.044);(87.0,0.016);(88.0,0.003);(92.0,0.006);(93.0,0.012);(94.0,0.008);(95.0,0.015);(96.0,0.011);(97.0,0.014);(98.0,0.042);(99.0,0.021);(100.0,1.0);(101.0,0.117);(102.0,0.054);(103.0,0.104);(104.0,0.011);(105.0,0.009);(108.0,0.002);(109.0,0.004);(110.0,0.023);(111.0,0.026);(112.0,0.065);(113.0,0.037);(114.0,0.025);(115.0,0.023);(116.0,0.017);(117.0,0.045);(118.0,0.005);(119.0,0.013);(121.0,0.005);(123.0,0.007);(124.0,0.016);(125.0,0.013);(126.0,0.016);(127.0,0.013);(128.0,0.007);(129.0,0.009);(130.0,0.131);(131.0,0.127);(132.0,0.049);(133.0,0.106);(134.0,0.017);(135.0,0.013);(136.0,0.004);(137.0,0.015);(138.0,0.009);(139.0,0.034);(140.0,0.008);(141.0,0.008);(142.0,0.012);(143.0,0.015);(144.0,0.007);(145.0,0.006);(146.0,0.056);(150.0,0.012);(151.0,0.019);(152.0,0.007);(153.0,0.303);(154.0,0.3);(155.0,0.128);(156.0,0.029);(157.0,0.011);(158.0,0.014);(160.0,0.005);(161.0,0.004);(163.0,0.01);(164.0,0.005);(165.0,0.011);(166.0,0.054);(167.0,0.026);(168.0,0.009);(169.0,0.005);(170.0,0.011);(171.0,0.006);(172.0,0.207);(173.0,0.039);(174.0,0.03);(175.0,0.006);(178.0,0.003);(179.0,0.004);(180.0,0.005);(181.0,0.009);(182.0,0.011);(183.0,0.009);(184.0,0.041);(185.0,0.01);(186.0,0.003);(187.0,0.004);(188.0,0.01);(189.0,0.007);(190.0,0.011);(191.0,0.541);(192.0,0.091);(193.0,0.047);(194.0,0.009);(195.0,0.008);(196.0,0.003);(197.0,0.005);(198.0,0.009);(199.0,0.004);(200.0,0.007);(202.0,0.008);(203.0,0.003);(204.0,0.031);(205.0,0.011);(206.0,0.007);(208.0,0.009);(209.0,0.005);(210.0,0.004);(211.0,0.045);(212.0,0.014);(213.0,0.01);(216.0,0.001);(217.0,0.015);(218.0,0.006);(219.0,0.003);(220.0,0.006);(222.0,0.008);(223.0,0.006);(224.0,0.007);(225.0,0.021);(226.0,0.299);(227.0,0.16);(228.0,0.046);(229.0,0.009);(230.0,0.004);(232.0,0.007);(236.0,0.004);(237.0,0.009);(238.0,0.071);(239.0,0.025);(240.0,0.008);(241.0,0.003);(243.0,0.002);(245.0,0.003);(246.0,0.063);(247.0,0.013);(248.0,0.008);(252.0,0.01);(253.0,0.006);(254.0,0.027);(255.0,0.009);(256.0,0.004);(258.0,0.002);(260.0,0.004);(263.0,0.003);(266.0,0.003);(267.0,0.054);(271.0,0.003);(272.0,0.001);(274.0,0.002);(275.0,0.012);(276.0,0.002);(285.0,0.002);(289.0,0.005);(290.0,0.661);(291.0,0.182);(292.0,0.081);(293.0,0.01);(294.0,0.006);(296.0,0.003);(301.0,0.004);(310.0,0.03);(311.0,0.011);(312.0,0.007);(313.0,0.003);(317.0,0.001);(325.0,0.014);(326.0,0.62);(327.0,0.199);(328.0,0.084);(329.0,0.028);(331.0,0.002);(338.0,0.005);(340.0,0.005);(344.0,0.002);(347.0,0.001);(349.0,0.003);(354.0,0.001);(365.0,0.002);(369.0,0.014);(382.0,0.002);(384.0,0.001);(385.0,0.002);(398.0,0.001);(399.0,0.005);(400.0,0.126);(401.0,0.069);(402.0,0.037);(403.0,0.012);(404.0,0.003);(418.0,0.003);(422.0,0.003);(426.0,0.001);(427.0,0.018);(428.0,0.259);(429.0,0.105);(430.0,0.051);(431.0,0.011);(442.0,0.002);(443.0,0.004);(498.0,0.001);(511.0,0.001);(515.0,0.001);(530.0,0.001);(534.0,0.002);(566.0,0.001);(570.0,0.003)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(82.0,4.004004);(83.0,1.601602);(85.0,0.800801);(86.0,1.001001);(87.0,0.3003);(95.0,0.1001);(96.0,0.4004);(97.0,0.3003);(98.0,0.700701);(99.0,0.2002);(100.0,8.408408);(101.0,1.301301);(102.0,0.1001);(105.0,0.1001);(110.0,0.800801);(111.0,0.600601);(112.0,1.701702);(114.0,0.3003);(115.0,0.2002);(116.0,0.4004);(117.0,0.600601);(118.0,0.1001);(119.0,0.1001);(123.0,0.2002);(124.0,0.2002);(125.0,0.3003);(126.0,1.301301);(127.0,0.4004);(128.0,0.4004);(130.0,1.001001);(131.0,0.700701);(132.0,1.701702);(133.0,0.700701);(134.0,0.1001);(135.0,0.1001);(136.0,0.1001);(138.0,0.2002);(139.0,0.4004);(140.0,0.2002);(141.0,0.1001);(142.0,0.1001);(144.0,0.3003);(145.0,0.1001);(146.0,0.3003);(147.0,4.104104);(148.0,0.500501);(149.0,0.4004);(150.0,0.600601);(151.0,0.3003);(152.0,0.2002);(153.0,4.204204);(154.0,100.0);(155.0,31.231231);(156.0,5.505506);(157.0,0.900901);(158.0,0.3003);(159.0,0.4004);(160.0,0.4004);(162.0,0.1001);(163.0,0.1001);(165.0,0.2002);(166.0,2.702703);(167.0,1.001001);(168.0,0.2002);(169.0,0.1001);(170.0,0.2002);(172.0,0.1001);(174.0,0.2002);(175.0,0.1001);(180.0,0.1001);(181.0,0.3003);(182.0,2.102102);(183.0,0.900901);(184.0,0.500501);(185.0,0.2002);(190.0,0.3003);(191.0,0.1001);(195.0,0.1001);(197.0,0.1001);(199.0,0.1001);(201.0,0.1001);(202.0,0.1001);(203.0,0.600601);(206.0,0.1001);(210.0,0.1001);(211.0,0.4004);(212.0,0.2002);(213.0,0.2002);(217.0,0.1001);(218.0,6.806807);(219.0,1.001001);(220.0,0.4004);(223.0,0.1001);(224.0,0.2002);(225.0,0.3003);(226.0,1.601602);(227.0,0.4004);(228.0,0.3003);(237.0,0.3003);(238.0,4.204204);(239.0,1.601602);(240.0,0.600601);(241.0,0.1001);(252.0,0.3003);(253.0,0.3003);(254.0,45.345345);(255.0,9.009009);(256.0,2.702703);(257.0,2.102102);(258.0,0.4004);(264.0,0.1001);(266.0,1.501502);(267.0,0.4004);(268.0,0.1001);(280.0,0.1001);(282.0,0.2002);(284.0,0.1001);(326.0,0.1001);(327.0,0.1001);(328.0,0.900901);(329.0,0.500501);(330.0,0.2002);(338.0,0.3003);(339.0,0.2002);(340.0,0.1001);(354.0,0.1001);(355.0,0.1001);(356.0,3.603604);(357.0,1.101101);(358.0,0.2002);(371.0,0.800801);(372.0,0.2002);(373.0,0.1001)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(82.0,4.104104);(83.0,1.801802);(84.0,2.302302);(85.0,1.201201);(86.0,1.001001);(87.0,0.3003);(88.0,0.1001);(89.0,0.1001);(92.0,0.1001);(93.0,0.3003);(94.0,0.1001);(95.0,0.2002);(96.0,0.4004);(97.0,0.3003);(98.0,1.001001);(99.0,0.3003);(100.0,7.007007);(101.0,1.301301);(102.0,0.600601);(103.0,0.500501);(105.0,0.1001);(108.0,0.1001);(109.0,0.2002);(110.0,0.700701);(111.0,0.500501);(112.0,1.401401);(113.0,0.3003);(114.0,0.1001);(115.0,0.3003);(116.0,0.2002);(117.0,0.500501);(118.0,0.1001);(119.0,0.2002);(120.0,0.1001);(121.0,0.1001);(123.0,0.1001);(124.0,0.2002);(125.0,0.3003);(126.0,1.001001);(127.0,0.2002);(128.0,0.3003);(129.0,0.1001);(130.0,0.700701);(131.0,0.800801);(132.0,1.201201);(133.0,0.800801);(134.0,0.2002);(135.0,0.1001);(136.0,0.1001);(137.0,0.1001);(138.0,0.1001);(139.0,0.4004);(140.0,0.1001);(141.0,0.1001);(144.0,0.1001);(146.0,0.1001);(147.0,4.004004);(148.0,0.700701);(149.0,0.4004);(150.0,0.3003);(151.0,0.3003);(152.0,0.1001);(153.0,3.503504);(154.0,100.0);(155.0,21.821822);(156.0,5.105105);(157.0,0.700701);(158.0,0.2002);(159.0,0.2002);(160.0,0.2002);(163.0,0.2002);(165.0,0.1001);(166.0,1.601602);(167.0,0.600601);(168.0,0.2002);(172.0,0.1001);(174.0,0.2002);(180.0,0.1001);(181.0,0.1001);(182.0,0.900901);(183.0,0.4004);(184.0,0.2002);(194.0,0.1001);(202.0,0.1001);(203.0,0.2002);(211.0,0.2002);(213.0,0.1001);(218.0,3.503504);(219.0,0.700701);(220.0,0.3003);(225.0,0.2002);(226.0,1.001001);(227.0,0.3003);(228.0,0.1001);(237.0,0.1001);(238.0,2.702703);(239.0,0.800801);(240.0,0.4004);(241.0,0.1001);(252.0,0.1001);(253.0,0.2002);(254.0,15.815816);(255.0,3.903904);(256.0,1.501502);(257.0,0.900901);(258.0,0.2002);(266.0,0.600601);(267.0,0.2002);(268.0,0.1001);(328.0,0.3003);(329.0,0.2002);(330.0,0.1001);(338.0,0.1001);(355.0,0.1001);(356.0,1.001001);(357.0,0.3003);(358.0,0.1001);(371.0,0.3003);(372.0,0.1001)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,1.601602);(86.0,1.301301);(87.0,0.4004);(88.0,0.1001);(89.0,0.1001);(90.0,0.1001);(92.0,0.1001);(93.0,0.2002);(95.0,0.1001);(96.0,0.500501);(97.0,0.500501);(98.0,1.301301);(99.0,0.4004);(100.0,9.009009);(101.0,1.701702);(102.0,0.700701);(103.0,0.800801);(105.0,0.2002);(108.0,0.1001);(109.0,0.2002);(110.0,1.401401);(111.0,0.700701);(112.0,1.701702);(113.0,0.4004);(114.0,0.2002);(115.0,0.500501);(116.0,0.3003);(117.0,0.700701);(118.0,0.3003);(119.0,0.2002);(120.0,0.2002);(121.0,0.2002);(122.0,0.1001);(123.0,0.2002);(124.0,0.4004);(125.0,0.4004);(126.0,1.501502);(127.0,0.4004);(128.0,0.500501);(129.0,0.2002);(130.0,1.301301);(131.0,1.401401);(132.0,2.202202);(133.0,1.601602);(134.0,0.4004);(135.0,0.2002);(136.0,0.2002);(137.0,0.2002);(138.0,0.3003);(139.0,0.800801);(140.0,0.3003);(141.0,0.3003);(142.0,0.1001);(144.0,0.2002);(146.0,0.3003);(147.0,5.505506);(148.0,1.101101);(149.0,0.700701);(150.0,0.4004);(151.0,0.3003);(152.0,0.2002);(153.0,3.903904);(154.0,100.0);(155.0,22.322322);(156.0,5.705706);(157.0,0.900901);(158.0,0.3003);(159.0,0.3003);(160.0,0.3003);(163.0,0.2002);(165.0,0.2002);(166.0,2.302302);(167.0,0.800801);(168.0,0.3003);(172.0,0.2002);(174.0,0.2002);(175.0,0.1001);(180.0,0.1001);(181.0,0.2002);(182.0,1.701702);(183.0,0.600601);(184.0,0.3003);(190.0,0.1001);(194.0,0.1001);(198.0,0.1001);(202.0,0.1001);(203.0,0.3003);(208.0,0.1001);(211.0,0.2002);(212.0,0.1001);(218.0,4.804805);(219.0,1.001001);(220.0,0.4004);(223.0,0.1001);(224.0,0.1001);(225.0,0.3003);(226.0,1.501502);(227.0,0.4004);(228.0,0.2002);(237.0,0.1001);(238.0,3.403403);(239.0,1.101101);(240.0,0.4004);(241.0,0.1001);(252.0,0.1001);(253.0,0.1001);(254.0,15.915916);(255.0,4.104104);(256.0,1.701702);(257.0,1.201201);(258.0,0.3003);(266.0,0.800801);(267.0,0.2002);(268.0,0.2002);(328.0,0.4004);(329.0,0.2002);(330.0,0.1001);(338.0,0.1001);(356.0,1.401401);(357.0,0.500501);(358.0,0.2002);(371.0,0.4004);(372.0,0.2002)
GC-MS	GC-EI-QQ	positive	Not Available	View Spectrum	(56.0,0.3003);(57.0,0.4004);(58.0,0.3003);(59.0,1.001001);(73.0,28.128128);(74.0,2.502503);(75.0,2.302302);(76.0,0.2002);(77.0,0.2002);(79.0,0.1001);(81.0,0.3003);(82.0,0.4004);(83.0,0.500501);(84.0,0.4004);(85.0,0.600601);(86.0,0.2002);(87.0,0.2002);(96.0,0.2002);(97.0,0.2002);(98.0,0.3003);(99.0,0.500501);(100.0,0.3003);(101.0,0.1001);(102.0,0.1001);(103.0,0.4004);(110.0,0.3003);(111.0,0.3003);(112.0,0.900901);(113.0,0.800801);(114.0,0.2002);(115.0,1.201201);(116.0,0.3003);(117.0,0.3003);(118.0,0.2002);(119.0,0.2002);(120.0,0.3003);(124.0,0.1001);(125.0,0.3003);(126.0,0.2002);(128.0,0.2002);(130.0,0.4004);(131.0,0.4004);(132.0,1.401401);(133.0,1.601602);(134.0,0.4004);(135.0,0.2002);(138.0,0.2002);(139.0,0.800801);(140.0,2.202202);(141.0,0.4004);(142.0,0.600601);(143.0,0.1001);(144.0,0.1001);(146.0,0.600601);(147.0,4.804805);(148.0,0.800801);(149.0,0.500501);(150.0,0.2002);(151.0,0.2002);(152.0,0.3003);(153.0,0.2002);(154.0,0.2002);(155.0,0.2002);(156.0,0.2002);(157.0,0.1001);(158.0,0.2002);(159.0,0.2002);(160.0,0.900901);(161.0,0.2002);(162.0,0.2002);(165.0,0.2002);(166.0,1.501502);(167.0,0.500501);(168.0,0.500501);(169.0,0.2002);(170.0,0.2002);(172.0,0.1001);(173.0,0.1001);(174.0,0.2002);(179.0,0.2002);(180.0,0.2002);(181.0,0.500501);(182.0,0.2002);(183.0,0.3003);(188.0,0.2002);(189.0,0.3003);(192.0,0.2002);(193.0,0.2002);(194.0,0.500501);(196.0,100.0);(197.0,20.620621);(198.0,5.105105);(199.0,0.700701);(200.0,0.1001);(202.0,0.1001);(207.0,0.800801);(208.0,0.500501);(209.0,0.600601);(210.0,0.2002);(211.0,0.1001);(213.0,0.1001);(214.0,0.1001);(216.0,0.500501);(217.0,0.1001);(218.0,0.3003);(222.0,0.2002);(223.0,0.4004);(224.0,1.101101);(225.0,1.101101);(226.0,0.3003);(227.0,0.1001);(236.0,0.1001);(240.0,0.2002);(241.0,0.1001);(244.0,0.2002);(245.0,0.500501);(246.0,0.2002);(250.0,0.1001);(252.0,0.1001);(253.0,0.1001);(254.0,0.3003);(255.0,0.1001);(264.0,0.1001);(265.0,0.1001);(266.0,0.2002);(268.0,0.3003);(280.0,2.702703);(281.0,1.101101);(282.0,0.600601);(283.0,0.3003);(284.0,0.1001);(285.0,0.1001);(299.0,2.702703);(300.0,0.700701);(302.0,5.105105);(303.0,1.301301);(304.0,0.500501);(308.0,1.401401);(309.0,0.600601);(310.0,0.3003);(311.0,0.1001);(322.0,0.3003);(323.0,0.1001);(336.0,0.2002);(338.0,14.914915);(339.0,4.704705);(340.0,1.701702);(341.0,0.500501);(342.0,0.1001);(350.0,0.1001);(412.0,0.600601);(413.0,0.2002);(414.0,0.1001);(422.0,0.3003);(423.0,0.2002);(440.0,15.315315);(441.0,6.306306);(442.0,2.602603);(443.0,0.600601);(444.0,0.2002);(482.0,0.700701);(483.0,0.3003);(484.0,0.1001);(497.0,0.1001)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(60.0,0.700701);(61.0,0.600601);(62.0,0.1001);(63.0,0.1001);(66.0,0.2002);(67.0,0.2002);(69.0,0.2002);(70.0,1.001001);(71.0,0.600601);(72.0,2.302302);(73.0,100.0);(74.0,9.209209);(75.0,7.107107);(76.0,0.600601);(77.0,2.302302);(78.0,0.3003);(79.0,1.401401);(80.0,0.2002);(81.0,1.601602);(82.0,3.903904);(83.0,1.601602);(84.0,2.002002);(85.0,1.101101);(86.0,0.900901);(87.0,0.2002);(89.0,0.1001);(92.0,0.1001);(93.0,0.2002);(94.0,0.1001);(95.0,0.2002);(96.0,0.4004);(97.0,0.3003);(98.0,0.900901);(99.0,0.3003);(100.0,5.905906);(101.0,1.101101);(102.0,0.500501);(103.0,0.4004);(105.0,0.1001);(108.0,0.1001);(109.0,0.2002);(110.0,0.700701);(111.0,0.4004);(112.0,1.301301);(113.0,0.3003);(114.0,0.1001);(115.0,0.2002);(116.0,0.2002);(117.0,0.4004);(118.0,0.1001);(119.0,0.1001);(120.0,0.1001);(121.0,0.1001);(123.0,0.1001);(124.0,0.2002);(125.0,0.3003);(126.0,1.101101);(127.0,0.2002);(128.0,0.3003);(129.0,0.1001);(130.0,0.700701);(131.0,0.800801);(132.0,1.301301);(133.0,0.900901);(134.0,0.2002);(135.0,0.1001);(136.0,0.1001);(137.0,0.1001);(138.0,0.1001);(139.0,0.500501);(140.0,0.2002);(141.0,0.1001);(144.0,0.1001);(146.0,0.1001);(147.0,3.903904);(148.0,0.600601);(149.0,0.3003);(150.0,0.3003);(151.0,0.2002);(152.0,0.1001);(153.0,2.802803);(154.0,86.486486);(155.0,18.018018);(156.0,4.504505);(157.0,0.500501);(158.0,0.2002);(159.0,0.2002);(160.0,0.1001);(163.0,0.1001);(165.0,0.1001);(166.0,1.301301);(167.0,0.500501);(168.0,0.1001);(174.0,0.2002);(180.0,0.1001);(181.0,0.1001);(182.0,0.700701);(183.0,0.3003);(184.0,0.2002);(203.0,0.2002);(211.0,0.1001);(218.0,3.503504);(219.0,0.600601);(220.0,0.3003);(225.0,0.2002);(226.0,1.001001);(227.0,0.3003);(228.0,0.1001);(238.0,2.302302);(239.0,0.700701);(240.0,0.3003);(241.0,0.1001);(252.0,0.1001);(253.0,0.1001);(254.0,13.213213);(255.0,3.303303);(256.0,1.201201);(257.0,0.700701);(258.0,0.1001);(266.0,0.500501);(267.0,0.1001);(328.0,0.3003);(329.0,0.1001);(338.0,0.1001);(356.0,0.900901);(357.0,0.3003);(358.0,0.1001);(371.0,0.3003);(372.0,0.1001)
GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(70.0,0.016);(71.0,0.009);(72.0,0.035);(76.0,0.009);(77.0,0.018);(78.0,0.002);(79.0,0.009);(80.0,0.002);(81.0,0.034);(82.0,0.054);(83.0,0.025);(84.0,0.03);(85.0,0.015);(86.0,0.012);(87.0,0.005);(93.0,0.003);(95.0,0.003);(96.0,0.005);(97.0,0.004);(98.0,0.011);(99.0,0.004);(100.0,0.082);(101.0,0.013);(102.0,0.006);(103.0,0.006);(105.0,0.001);(109.0,0.002);(110.0,0.009);(111.0,0.006);(112.0,0.016);(113.0,0.003);(114.0,0.002);(115.0,0.004);(116.0,0.003);(117.0,0.007);(118.0,0.002);(119.0,0.004);(120.0,0.002);(121.0,0.001);(123.0,0.002);(124.0,0.003);(125.0,0.003);(126.0,0.013);(127.0,0.003);(128.0,0.004);(129.0,0.002);(130.0,0.011);(131.0,0.013);(132.0,0.021);(133.0,0.015);(134.0,0.003);(135.0,0.002);(136.0,0.001);(137.0,0.002);(138.0,0.002);(139.0,0.007);(140.0,0.002);(141.0,0.002);(142.0,0.001);(144.0,0.002);(146.0,0.001);(150.0,0.004);(151.0,0.003);(152.0,0.001);(153.0,0.044);(154.0,1.0);(155.0,0.233);(156.0,0.06);(157.0,0.008);(158.0,0.003);(159.0,0.003);(160.0,0.003);(163.0,0.002);(165.0,0.002);(166.0,0.02);(167.0,0.008);(168.0,0.002);(172.0,0.001);(174.0,0.005);(180.0,0.002);(181.0,0.002);(182.0,0.034);(183.0,0.008);(184.0,0.003);(190.0,0.001);(192.0,0.002);(193.0,0.001);(194.0,0.001);(202.0,0.001);(203.0,0.003);(211.0,0.002);(218.0,0.055);(219.0,0.01);(220.0,0.007);(225.0,0.003);(226.0,0.016);(227.0,0.005);(228.0,0.002);(238.0,0.035);(239.0,0.01);(240.0,0.004);(241.0,0.001);(252.0,0.001);(253.0,0.002);(254.0,0.208);(255.0,0.05);(256.0,0.02);(257.0,0.012);(258.0,0.002);(266.0,0.008);(267.0,0.002);(268.0,0.001);(328.0,0.006);(329.0,0.002);(330.0,0.001);(338.0,0.002);(356.0,0.017);(357.0,0.006);(358.0,0.002);(371.0,0.006);(372.0,0.002)
GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(70.0,0.088);(71.0,0.049);(72.0,0.16);(76.0,0.037);(77.0,0.088);(78.0,0.015);(79.0,0.059);(80.0,0.005);(81.0,0.048);(82.0,0.027);(83.0,0.053);(84.0,0.131);(85.0,0.069);(86.0,0.044);(87.0,0.016);(88.0,0.003);(92.0,0.006);(93.0,0.012);(94.0,0.008);(95.0,0.015);(96.0,0.011);(97.0,0.014);(98.0,0.042);(99.0,0.021);(100.0,1.0);(101.0,0.117);(102.0,0.054);(103.0,0.104);(104.0,0.011);(105.0,0.009);(108.0,0.002);(109.0,0.004);(110.0,0.023);(111.0,0.026);(112.0,0.065);(113.0,0.037);(114.0,0.025);(115.0,0.023);(116.0,0.017);(117.0,0.045);(118.0,0.005);(119.0,0.013);(121.0,0.005);(123.0,0.007);(124.0,0.016);(125.0,0.013);(126.0,0.016);(127.0,0.013);(128.0,0.007);(129.0,0.009);(130.0,0.131);(131.0,0.127);(132.0,0.049);(133.0,0.106);(134.0,0.017);(135.0,0.013);(136.0,0.004);(137.0,0.015);(138.0,0.009);(139.0,0.034);(140.0,0.008);(141.0,0.008);(142.0,0.012);(143.0,0.015);(144.0,0.007);(145.0,0.006);(146.0,0.056);(150.0,0.012);(151.0,0.019);(152.0,0.007);(153.0,0.303);(154.0,0.3);(155.0,0.128);(156.0,0.029);(157.0,0.011);(158.0,0.014);(160.0,0.005);(161.0,0.004);(163.0,0.01);(164.0,0.005);(165.0,0.011);(166.0,0.054);(167.0,0.026);(168.0,0.009);(169.0,0.005);(170.0,0.011);(171.0,0.006);(172.0,0.207);(173.0,0.039);(174.0,0.03);(175.0,0.006);(178.0,0.003);(179.0,0.004);(180.0,0.005);(181.0,0.009);(182.0,0.011);(183.0,0.009);(184.0,0.041);(185.0,0.01);(186.0,0.003);(187.0,0.004);(188.0,0.01);(189.0,0.007);(190.0,0.011);(191.0,0.541);(192.0,0.091);(193.0,0.047);(194.0,0.009);(195.0,0.008);(196.0,0.003);(197.0,0.005);(198.0,0.009);(199.0,0.004);(200.0,0.007);(202.0,0.008);(203.0,0.003);(204.0,0.031);(205.0,0.011);(206.0,0.007);(208.0,0.009);(209.0,0.005);(210.0,0.004);(211.0,0.045);(212.0,0.014);(213.0,0.01);(216.0,0.001);(217.0,0.015);(218.0,0.006);(219.0,0.003);(220.0,0.006);(222.0,0.008);(223.0,0.006);(224.0,0.007);(225.0,0.021);(226.0,0.299);(227.0,0.16);(228.0,0.046);(229.0,0.009);(230.0,0.004);(232.0,0.007);(236.0,0.004);(237.0,0.009);(238.0,0.071);(239.0,0.025);(240.0,0.008);(241.0,0.003);(243.0,0.002);(245.0,0.003);(246.0,0.063);(247.0,0.013);(248.0,0.008);(252.0,0.01);(253.0,0.006);(254.0,0.027);(255.0,0.009);(256.0,0.004);(258.0,0.002);(260.0,0.004);(263.0,0.003);(266.0,0.003);(267.0,0.054);(271.0,0.003);(272.0,0.001);(274.0,0.002);(275.0,0.012);(276.0,0.002);(285.0,0.002);(289.0,0.005);(290.0,0.661);(291.0,0.182);(292.0,0.081);(293.0,0.01);(294.0,0.006);(296.0,0.003);(301.0,0.004);(310.0,0.03);(311.0,0.011);(312.0,0.007);(313.0,0.003);(317.0,0.001);(325.0,0.014);(326.0,0.62);(327.0,0.199);(328.0,0.084);(329.0,0.028);(331.0,0.002);(338.0,0.005);(340.0,0.005);(344.0,0.002);(347.0,0.001);(349.0,0.003);(354.0,0.001);(365.0,0.002);(369.0,0.014);(382.0,0.002);(384.0,0.001);(385.0,0.002);(398.0,0.001);(399.0,0.005);(400.0,0.126);(401.0,0.069);(402.0,0.037);(403.0,0.012);(404.0,0.003);(418.0,0.003);(422.0,0.003);(426.0,0.001);(427.0,0.018);(428.0,0.259);(429.0,0.105);(430.0,0.051);(431.0,0.011);(442.0,0.002);(443.0,0.004);(498.0,0.001);(511.0,0.001);(515.0,0.001);(530.0,0.001);(534.0,0.002);(566.0,0.001);(570.0,0.003)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,2.702703);(86.0,1.401401);(87.0,3.603604);(88.0,0.3003);(89.0,0.1001);(90.0,0.1001);(93.0,1.001001);(95.0,0.600601);(96.0,0.4004);(97.0,1.001001);(98.0,2.302302);(99.0,0.700701);(100.0,2.302302);(102.0,0.900901);(103.0,0.3003);(108.0,0.3003);(109.0,1.101101);(110.0,4.204204);(111.0,1.201201);(112.0,1.901902);(114.0,0.1001);(117.0,0.2002);(118.0,0.1001);(122.0,0.1001);(124.0,0.3003);(125.0,0.800801);(126.0,1.301301);(127.0,0.2002);(128.0,0.1001);(130.0,1.401401);(131.0,1.701702);(132.0,0.1001);(136.0,0.3003);(137.0,0.1001);(139.0,0.600601);(140.0,0.1001);(141.0,0.4004);(143.0,0.1001);(146.0,0.500501);(147.0,0.600601);(148.0,0.2002);(149.0,0.1001);(151.0,0.1001);(153.0,17.317317);(154.0,100.0);(155.0,13.213213);(156.0,3.703704);(157.0,0.2002);(166.0,2.102102);(167.0,0.600601);(168.0,0.2002);(173.0,0.1001);(180.0,0.1001);(181.0,1.101101);(182.0,76.276276);(183.0,9.90991);(184.0,2.302302);(185.0,0.1001);(194.0,0.1001);(210.0,0.1001);(218.0,0.1001);(219.0,0.1001);(238.0,3.003003);(239.0,0.600601);(240.0,0.4004);(256.0,1.001001);(257.0,0.1001);(266.0,0.4004);(267.0,0.1001);(284.0,1.601602);(285.0,0.2002);(383.0,0.2002);(393.0,0.1001);(400.0,0.1001);(412.0,0.1001);(441.0,0.1001);(443.0,0.1001);(458.0,0.1001);(486.0,0.1001);(499.0,0.1001)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,0.900901);(86.0,0.500501);(95.0,0.3003);(98.0,0.900901);(100.0,8.208208);(101.0,0.900901);(102.0,0.2002);(103.0,0.1001);(112.0,0.900901);(115.0,0.1001);(125.0,0.1001);(126.0,0.600601);(128.0,0.2002);(129.0,0.1001);(130.0,0.2002);(131.0,0.4004);(132.0,0.900901);(133.0,0.2002);(136.0,0.1001);(139.0,0.1001);(147.0,4.404404);(148.0,0.1001);(153.0,2.802803);(154.0,100.0);(155.0,20.12012);(156.0,4.204204);(157.0,0.1001);(158.0,0.1001);(166.0,0.600601);(167.0,0.3003);(171.0,0.1001);(173.0,0.1001);(184.0,0.1001);(218.0,3.003003);(226.0,0.2002);(228.0,0.1001);(238.0,2.002002);(239.0,0.1001);(254.0,12.812813);(255.0,2.802803);(256.0,0.3003);(257.0,0.2002);(266.0,0.1001);(276.0,0.2002);(287.0,0.1001);(288.0,0.1001);(292.0,0.1001);(301.0,0.1001);(348.0,0.1001);(356.0,0.2002);(359.0,0.1001);(372.0,0.2002);(380.0,0.1001);(385.0,0.3003);(392.0,0.1001);(404.0,0.1001);(413.0,0.3003);(431.0,0.1001);(441.0,0.1001);(458.0,0.1001);(472.0,0.1001);(499.0,0.1001)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(26.00252462,2.3735577);(28.01817382,5.63001313);(30.03382302,5.058394047);(42.03382302,2.087969688);(43.98927962,1.223174921);(44.99710422,6.959925017);(52.01817382,1.329225642);(54.03382302,1.748438249);(68.03689622,1.194916584);(68.04947222,1.25242921);(74.02365122,3.953718523);(78.02124702,1.166475556);(79.02907162,3.136471077);(80.03689622,4.794832409);(81.04472082,7.528655989);(82.05254542,4.352734141);(83.06037002,7.103494818);(84.06819462,1.168010523);(107.047794,0.9968953072);(108.0556186,1.878132347);(109.0634432,5.41998141);(110.0712678,10.99991242);(111.0790924,2.758222465);(127.0501982,1.774693672);(128.0580228,1.307183227);(137.0583573,1.407518791);(138.0423736,1.020423981);(138.0661819,2.777471853);(139.0501982,1.935521);(154.061096,2.485035575);(155.0689206,3.176570731)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(28.01817382,2.277866168);(30.03382302,2.058102975);(44.99710422,0.6315290165);(57.01550142,0.7997655981);(59.03115062,0.718490874);(71.03115062,0.8396348278);(73.01041552,0.7371442769);(73.04679982,6.807170657);(74.02365122,1.293626308);(74.05462442,0.6736575799);(75.02606472,2.184416358);(75.06244902,0.6574566702);(79.02907162,1.752520976);(80.03689622,1.419257937);(81.04472082,4.39851036);(82.05254542,1.241377075);(89.04171392,3.115955489);(90.04953852,1.248380041);(91.05736312,1.088332597);(108.0556186,1.811189826);(109.0634432,0.9526689128);(110.0712678,28.66279189);(111.0736526,1.954778445);(112.086917,1.192590743);(117.036628,2.167586733);(138.0661819,3.210878243);(144.0475258,0.6734992893);(146.063175,2.918944794);(155.0689206,0.6932562682);(211.089722,0.828707771);(212.0849706,1.366898482)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(26.00252462,1.214271096);(28.01817382,3.224257271);(30.03382302,3.236707919);(42.03382302,1.586368588);(43.98927962,0.9878794839);(44.99710422,5.054797816);(56.01308792,0.877448854);(68.03689622,0.806625141);(68.04947222,0.9507554244);(69.04472082,0.6857887961);(74.02365122,2.611194377);(78.02124702,0.7874261037);(79.02907162,5.172731528);(80.03689622,2.942504962);(81.04472082,12.35871372);(82.05254542,2.671196971);(83.06037002,4.51896663);(84.06819462,0.7884622785);(93.04472082,1.188507107);(108.0556186,1.426047555);(109.0634432,3.746104797);(110.0712678,8.400478316);(111.0790924,1.893553262);(127.0501982,1.01900043);(128.0580228,0.7625801284);(137.0583573,1.453807865);(138.0423736,0.9289810259);(138.0661819,0.9169056288);(139.0501982,0.9811475897);(154.061096,1.581770786);(155.0689206,2.002014799)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(28.01817382,1.387793291);(44.99710422,3.722036638);(59.03115062,1.147524029);(71.03115062,2.114449897);(73.04679982,13.33950309);(74.04204842,0.8817297405);(74.04796012,1.141411074);(74.05462442,1.176155977);(75.06244902,2.159795399);(79.02907162,2.061718938);(80.03689622,1.720084324);(81.04472082,5.252222058);(82.05254542,2.055959238);(83.06037002,1.496414385);(88.05769762,1.416850305);(100.0576976,1.190502496);(102.0733468,1.008758281);(110.0712678,1.04909377);(139.0501982,1.744053043);(146.063175,1.314207962);(155.0998938,1.418919005);(166.0794932,2.456729395);(168.0951424,1.552139432);(180.0951424,1.350587992);(181.102967,2.072210884);(182.1107916,3.886859004);(183.1186162,1.134078271);(209.0978811,1.065522999);(210.1057057,1.634053243);(212.0849706,2.03472053);(227.1084444,0.9244207628)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(26.00252462,0.8527502222);(28.01817382,2.335746289);(30.03382302,1.092838794);(42.03382302,0.8491080001);(44.99710422,4.281999177);(54.03382302,0.8951218601);(71.03115062,1.302624868);(73.04679982,8.542949395);(74.02365122,1.108176583);(81.04472082,1.041161584);(108.0556186,1.192543677);(110.0712678,1.786938052);(127.0501982,1.341579373);(139.0685954,2.220338598);(152.07642,1.203398928);(153.0842446,3.31712136);(154.0920692,1.021405546);(155.0998938,2.482248351);(156.0767452,0.8417169232);(166.0794932,2.053971492);(168.0951424,1.211072188);(180.0951424,1.247362903);(181.102967,2.570782979);(182.1107916,5.150479331);(183.1186162,1.400306676);(200.0975466,1.097430066);(209.0978811,1.179542123);(210.1057057,1.808909459);(211.089722,1.292765339);(212.0849706,1.449653167);(227.1084444,1.112110647)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(28.01817382,1.227069904);(55.05422362,0.8291633123);(57.06987282,1.406844913);(59.03115062,2.004429185);(73.01041552,1.393470138);(74.02365122,1.02862441);(75.02606472,6.109291207);(77.04171392,1.60978473);(79.02907162,1.355415395);(80.03689622,0.9247415336);(81.04472082,3.453084936);(82.05254542,0.8088402465);(103.0209788,1.430354032);(108.0556186,1.57130349);(110.0712678,22.36358717);(111.0736526,1.52517795);(111.0790924,1.419246673);(112.086917,2.102143344);(115.0937474,0.8668625);(117.0730123,0.8588522915);(130.0318766,0.9327714013);(131.0886615,1.329795614);(132.0475258,2.155826052);(138.0661819,4.156140252);(154.061096,1.686592333);(156.0767452,1.753143433);(185.0740728,0.8045590431);(188.1101226,0.9469430219);(211.077146,1.115007887);(212.0849706,2.484125191);(213.0927952,0.8690404939)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(28.01817382,1.254464095);(44.99710422,3.948324635);(47.01275342,1.16113145);(55.05422362,0.9136115266);(57.01550142,0.8953078416);(57.06987282,2.1224994);(59.03115062,3.398134364);(74.04204842,1.819742846);(79.02907162,1.356307575);(80.03689622,1.109576936);(81.04472082,3.856614984);(82.05254542,1.326240185);(83.06037002,1.23638213);(110.0712678,1.487344345);(115.0937474,1.70954987);(132.0475258,1.222009766);(138.0423736,1.021791502);(139.0501982,2.683908363);(154.061096,2.302250231);(155.0689206,0.8050275407);(156.0767452,1.294653927);(166.0794932,5.471774346);(168.0951424,6.108018179);(169.0967012,0.8680801937);(185.0740728,1.238568505);(194.0744073,0.9375572744);(212.0849706,3.903711106);(213.0927952,1.000367452);(214.1006198,1.00267827);(224.1577392,1.831017079);(254.1319182,1.979134717)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(28.01817382,1.396751817);(44.99710422,2.820007621);(47.01275342,1.050274909);(55.05422362,0.9438664253);(57.06987282,2.196799143);(59.03115062,2.206437598);(74.02365122,2.118559354);(81.04472082,1.13824999);(100.0393004,1.138015892);(108.0556186,0.8232624051);(110.0712678,1.617373954);(115.0937474,1.434557355);(125.0529462,1.42616866);(127.0501982,1.89327836);(137.0529462,1.504381543);(139.0685954,2.639349932);(154.061096,3.531119326);(156.0767452,1.81277046);(166.0794932,4.562953887);(167.0873178,0.8846887089);(168.0951424,7.035922794);(169.0967012,0.9999553118);(185.0740728,0.8246490022);(194.0744073,0.7509276121);(195.1311922,1.006175844);(197.1468414,1.269508569);(212.0849706,2.54187616);(213.0927952,1.438163787);(214.1006198,1.09778235);(224.1577392,2.43371658);(254.1319182,2.047744555)
LC-MS/MS	Quattro_QQQ	Positive	low	View Spectrum	(82.849,7.059);(93.043,3.088);(95.041,12.059);(109.974,100.0);(155.903,100.0)
LC-MS/MS	Quattro_QQQ	Positive	med	View Spectrum	(56.148,12.983);(68.121,6.813);(82.654,100.0);(93.012,38.627);(95.018,8.906);(109.959,68.24)
LC-MS/MS	Quattro_QQQ	Positive	high	View Spectrum	(41.32,13.043);(54.228,21.957);(56.008,100.0);(66.115,27.065);(68.121,10.652);(81.1,81.304);(82.24,91.739);(83.231,46.522);(92.988,31.739);(109.834,31.304);(155.786,8.152)
LC-MS/MS	LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic)	Positive	Not Available	View Spectrum	(100.111848,0.002002002);(102.033553,0.001001001);(102.114976,0.001001001);(110.019746,0.001001001);(110.069243,0.001001001);(110.070988,0.042042042);(111.07441,0.001001001);(129.13829,0.002002002);(130.086202,0.014014014);(137.132609,0.001001001);(139.982008,0.001001001);(141.95849,0.003003003);(147.081737,0.001001001);(147.104314,0.001001001);(147.10701,0.001001001);(147.108358,0.001001001);(147.110043,0.003003003);(147.111054,0.003003003);(147.112739,0.2002002002);(147.114761,0.002002002);(147.115773,0.002002002);(147.116784,0.001001001);(147.118469,0.001001001);(147.12184,0.001001001);(147.143751,0.001001001);(148.116133,0.012012012);(149.023248,0.004004004);(155.143986,0.001001001);(155.512566,0.001001001);(155.890549,0.001001001);(155.975141,0.001001001);(156.014518,0.001001001);(156.042496,0.003003003);(156.056488,0.001001001);(156.058697,0.001001001);(156.059434,0.001001001);(156.060907,0.001001001);(156.06238,0.001001001);(156.063853,0.002002002);(156.065326,0.001001001);(156.066062,0.001001001);(156.067167,0.003003003);(156.070482,0.003003003);(156.071955,0.002002002);(156.073796,0.012012012);(156.076743,1.0);(156.078952,0.01001001);(156.080057,0.01001001);(156.081162,0.003003003);(156.083004,0.004004004);(156.084477,0.002002002);(156.085582,0.002002002);(156.086687,0.003003003);(156.087792,0.001001001);(156.088897,0.001001001);(156.091844,0.001001001);(156.093317,0.001001001);(156.094791,0.001001001);(156.096264,0.001001001);(156.097001,0.001001001);(156.110632,0.003003003);(156.138636,0.001001001);(156.174388,0.001001001);(156.178443,0.001001001);(156.26327,0.001001001);(156.643995,0.001001001);(157.073697,0.006006006);(157.076672,0.001001001);(157.077788,0.001001001);(157.079647,0.0610610611);(157.082994,0.001001001);(158.002177,0.009009009);(158.080235,0.002002002);(158.095628,0.001001001);(158.96049,0.001001001);(158.963139,0.001001001);(163.132671,0.002002002);(168.076326,0.001001001);(169.094656,0.004004004);(170.096285,0.001001001);(171.137707,0.001001001);(171.149125,0.022022022);(172.152452,0.001001001);(173.078147,0.002002002);(174.127584,0.013013013);(175.111726,0.001001001);(175.115227,0.002002002);(175.118729,0.1581581582);(175.121793,0.001001001);(175.122669,0.001001001);(175.126608,0.001001001);(175.129672,0.001001001);(176.115712,0.001001001);(176.121892,0.008008008);(178.055032,0.001001001);(178.058622,0.0700700701);(178.061315,0.001001001);(178.062661,0.001001001);(179.061842,0.002002002);(179.0632,0.002002002);(182.984796,0.007007007);(185.114619,0.015015015);(186.117703,0.001001001);(186.955984,0.001001001);(187.12606,0.003003003);(190.992536,0.001001001);(191.076322,0.001001001);(193.130714,0.014014014);(197.100555,0.002002002);(199.028604,0.001001001);(199.179842,0.002002002);(200.040124,0.011011011);(201.992051,0.008008008);(203.222581,0.019019019);(204.225483,0.001001001);(217.104082,0.002002002);(221.161245,0.001001001);(223.063237,0.006006006);(226.040214,0.001001001);(255.155987,0.002002002);(256.001063,0.001001001);(268.027107,0.001001001);(270.029095,0.001001001);(279.157671,0.001001001);(299.181639,0.002002002);(302.18234,0.012012012);(303.183969,0.001001001);(311.146021,0.018018018);(312.147786,0.001001001);(324.162161,0.001001001);(327.176029,0.001001001);(330.18679,0.001001001);(333.127873,0.015015015);(334.129275,0.001001001);(336.014171,0.001001001);(343.208159,0.001001001);(352.168572,0.001001001);(355.107882,0.002002002);(368.126522,0.001001001);(377.090771,0.002002002);(391.282894,0.018018018);(392.286254,0.002002002);(413.265143,0.027027027);(414.268274,0.004004004);(426.35669,0.001001001);(429.237976,0.001001001);(436.339497,0.001001001);(510.175772,0.001001001);(532.157291,0.001001001);(546.349949,0.001001001);(554.139068,0.001001001);(803.539991,0.001001001)
LC-MS/MS	LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic)	Positive	Not Available	View Spectrum	(84.057892,0.049049049);(101.127762,0.002002002);(129.290283,0.1361361361);(130.057281,1.0)
LC-MS/MS	LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic)	Positive	Not Available	View Spectrum	(82.991974,0.003003003);(92.891953,0.001001001);(95.017944,0.031031031);(109.976074,1.0);(110.838577,0.001001001);(112.097397,0.003003003);(138.012985,0.006006006);(139.032211,0.001001001)
LC-MS/MS	LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic)	Positive	Not Available	View Spectrum	(60.061577,0.5525525526);(69.970978,0.1521521522);(72.047905,0.025025025);(87.988419,0.002002002);(97.146225,0.006006006);(98.173584,0.006006006);(112.122711,0.1001001001);(113.119522,0.013013013);(114.040909,0.042042042);(115.08934,0.036036036);(115.995789,0.7087087087);(118.061356,0.002002002);(130.029922,0.4174174174);(131.075928,0.003003003);(132.052765,0.018018018);(133.08316,0.02002002);(140.130173,0.035035035);(141.106415,0.007007007);(145.236832,0.002002002);(146.094711,0.006006006);(157.097824,0.7327327327);(158.067307,1.0);(159.206802,0.003003003);(160.300659,0.003003003);(174.117615,0.002002002);(175.135254,0.003003003)
LC-MS/MS	LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic)	Positive	Not Available	View Spectrum	(100.111848,0.007007007);(102.033748,0.003003003);(102.054776,0.005005005);(110.019964,0.003003003);(110.069243,0.001001001);(110.071206,0.047047047);(110.072951,0.001001001);(111.019815,0.001001001);(111.07441,0.001001001);(125.986214,0.001001001);(127.016299,0.001001001);(129.127203,0.001001001);(130.007768,0.003003003);(130.491545,0.001001001);(133.079496,0.001001001);(134.986925,0.001001001);(136.061816,0.001001001);(137.132305,0.004004004);(139.982008,0.002002002);(141.95849,0.009009009);(142.990237,0.006006006);(143.039341,0.001001001);(149.023592,0.007007007);(155.143621,0.001001001);(155.512932,0.001001001);(155.887608,0.001001001);(155.975141,0.001001001);(156.013414,0.001001001);(156.042496,0.003003003);(156.044705,0.001001001);(156.052069,0.001001001);(156.055015,0.001001001);(156.058697,0.001001001);(156.06017,0.001001001);(156.061643,0.001001001);(156.063853,0.002002002);(156.065326,0.001001001);(156.066799,0.002002002);(156.069009,0.002002002);(156.07085,0.006006006);(156.073428,0.01001001);(156.076743,1.0);(156.079689,0.012012012);(156.081162,0.003003003);(156.083004,0.006006006);(156.086319,0.002002002);(156.087424,0.001001001);(156.089266,0.002002002);(156.091107,0.001001001);(156.092581,0.001001001);(156.094791,0.001001001);(156.096264,0.001001001);(156.097738,0.001001001);(156.101053,0.001001001);(156.102158,0.001001001);(156.106579,0.001001001);(156.109527,0.001001001);(156.111,0.003003003);(156.139741,0.001001001);(156.178812,0.002002002);(156.266222,0.001001001);(156.643995,0.001001001);(157.073697,0.007007007);(157.079647,0.0620620621);(157.082622,0.001001001);(158.002552,0.038038038);(158.005554,0.001001001);(158.080235,0.002002002);(158.082863,0.001001001);(158.095628,0.002002002);(158.96049,0.002002002);(158.963518,0.003003003);(161.083644,0.001001001);(162.084591,0.04004004);(163.087815,0.001001001);(163.132671,0.004004004);(167.012526,0.001001001);(167.03332,0.001001001);(167.092052,0.001001001);(168.092791,0.005005005);(169.140766,0.002002002);(170.096285,0.002002002);(171.13813,0.001001001);(171.149125,0.035035035);(172.152452,0.002002002);(173.029557,0.001001001);(173.078147,0.006006006);(174.127584,0.025025025);(174.981366,0.001001001);(175.130548,0.001001001);(176.013337,0.002002002);(177.157303,0.002002002);(178.055032,0.001001001);(178.058622,0.0770770771);(178.062212,0.001001001);(179.029713,0.001001001);(179.0632,0.006006006);(182.984796,0.014014014);(184.066782,0.02002002);(185.114619,0.021021021);(186.117703,0.001001001);(186.955501,0.001001001);(187.12606,0.007007007);(188.128987,0.001001001);(190.993035,0.001001001);(192.991882,0.001001001);(193.131221,0.018018018);(194.03219,0.002002002);(194.134332,0.001001001);(195.003241,0.001001001);(199.029134,0.003003003);(199.180373,0.004004004);(200.040658,0.014014014);(200.075934,0.026026026);(200.577212,0.002002002);(201.073376,0.001001001);(201.992593,0.006006006);(208.190213,0.001001001);(210.977132,0.002002002);(216.007958,0.008008008);(217.104082,0.002002002);(218.183001,0.001001001);(220.111375,0.001001001);(221.161866,0.001001001);(223.063237,0.005005005);(226.039572,0.003003003);(226.950616,0.001001001);(233.174638,0.001001001);(236.079978,0.002002002);(239.182429,0.001001001);(252.0536,0.003003003);(255.155987,0.005005005);(256.001063,0.001001001);(268.027936,0.001001001);(270.029095,0.001001001);(279.158552,0.001001001);(282.100329,0.011011011);(282.221186,0.001001001);(283.102656,0.001001001);(284.044316,0.001001001);(298.096688,0.007007007);(298.100576,0.001001001);(299.182617,0.006006006);(301.139269,0.001001001);(304.066363,0.001001001);(311.146021,0.006006006);(312.148828,0.001001001);(317.15417,0.007007007);(320.040332,0.001001001);(323.161301,0.001001001);(327.176029,0.001001001);(333.126724,0.004004004);(336.014171,0.001001001);(339.135059,0.002002002);(343.208159,0.002002002);(345.142654,0.001001001);(355.109146,0.001001001);(355.153389,0.001001001);(361.116128,0.001001001);(372.053259,0.001001001);(391.284356,0.02002002);(392.286254,0.003003003);(397.291107,0.004004004);(399.143313,0.021021021);(400.145327,0.001001001);(413.130293,0.001001001);(413.265143,0.03003003);(414.268274,0.004004004);(426.35669,0.001001001);(429.237976,0.003003003);(436.341219,0.001001001);(438.317428,0.001001001);(803.539991,0.001001001)
LC-MS/MS	LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic)	Positive	Not Available	View Spectrum	(83.048454,0.004004004);(93.091324,0.001001001);(95.148499,0.034034034);(109.998627,1.0);(111.016815,0.001001001);(112.064529,0.003003003);(138.084915,0.006006006);(139.105804,0.001001001)
LC-MS/MS	LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic)	Positive	Not Available	View Spectrum	(74.466339,0.001001001);(83.363892,0.001001001);(84.066895,0.002002002);(88.903931,0.001001001);(95.091537,0.007007007);(96.067047,0.033033033);(110.039383,0.2122122122);(111.02301,1.0);(112.037155,0.001001001);(113.142395,0.006006006);(138.979965,0.005005005);(140.093369,0.002002002);(147.061462,0.002002002);(157.149521,0.001001001)
LC-MS/MS	LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic)	Positive	Not Available	View Spectrum	(55.820824,0.001001001);(58.077133,0.001001001);(63.967987,0.002002002);(73.947517,0.002002002);(74.93335,0.006006006);(87.988434,0.028028028);(90.994019,0.001001001);(96.030716,0.012012012);(104.378189,0.002002002);(105.061966,0.02002002);(119.065033,0.001001001);(121.162155,0.003003003);(126.079834,0.003003003);(132.155396,0.042042042);(133.014847,1.0);(134.066681,0.0990990991);(137.064499,0.005005005);(143.59581,0.001001001);(149.930817,0.002002002);(150.973114,0.001001001);(155.915543,0.001001001);(158.060577,0.002002002);(160.009018,0.1031031031);(161.03743,0.047047047);(161.749878,0.001001001);(164.061813,0.002002002);(170.631058,0.003003003);(177.922195,0.005005005)
LC-MS/MS	LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic)	Negative	Not Available	View Spectrum	(102.948984,0.001001001);(102.972867,0.001001001);(107.061594,0.001001001);(108.501442,0.001001001);(109.040681,0.001001001);(109.72192,0.001001001);(110.070173,0.001001001);(110.071482,0.001001001);(110.072573,0.019019019);(111.195571,0.001001001);(112.964948,0.001001001);(112.98582,0.2022022022);(113.006698,0.001001001);(113.315548,0.001001001);(113.630471,0.001001001);(114.071824,0.001001001);(114.951567,0.001001001);(119.735397,0.001001001);(123.620423,0.001001001);(124.175663,0.001001001);(124.607361,0.001001001);(127.300534,0.001001001);(131.076265,0.001001001);(131.077966,0.001001001);(131.082786,0.1091091091);(131.089591,0.001001001);(131.108876,0.001001001);(131.276661,0.001001001);(134.881517,0.001001001);(135.069943,0.001001001);(137.029144,0.001001001);(137.035508,0.016016016);(137.941628,0.001001001);(138.33487,0.001001001);(140.298274,0.001001001);(140.553246,0.001001001);(141.853593,0.001001001);(142.46909,0.001001001);(146.126733,0.001001001);(146.938395,0.001001001);(150.674846,0.001001001);(151.476484,0.001001001);(153.989813,0.001001001);(154.02556,0.001001001);(154.034228,0.001001001);(154.040008,0.001001001);(154.046509,0.001001001);(154.051205,0.001001001);(154.05554,0.013013013);(154.058792,0.026026026);(154.062043,1.0);(154.065295,0.027027027);(154.068547,0.014014014);(154.085168,0.001001001);(154.085891,0.001001001);(154.08842,0.001001001);(154.090589,0.001001001);(154.097816,0.001001001);(154.10396,0.001001001);(154.661709,0.001001001);(155.05638,0.001001001);(155.062581,0.001001001);(155.063311,0.001001001);(155.0655,0.0520520521);(155.068418,0.001001001);(155.212991,0.001001001);(155.800655,0.001001001);(156.066267,0.001001001);(156.068846,0.001001001);(156.770355,0.001001001);(156.850861,0.001001001);(157.00834,0.001001001);(157.011686,0.011011011);(158.423961,0.001001001);(160.967365,0.001001001);(162.998943,0.001001001);(163.295009,0.001001001);(163.991486,0.001001001);(165.508851,0.001001001);(171.543586,0.001001001);(173.090182,0.001001001);(173.098787,0.001001001);(173.104381,0.3013013013);(173.144405,0.001001001);(174.107428,0.01001001);(175.246259,0.001001001);(176.036113,0.001001001);(176.044056,0.1381381381);(176.051999,0.001001001);(176.055971,0.001001001);(178.04863,0.001001001);(180.035599,0.001001001);(180.060703,0.001001001);(180.964746,0.001001001);(180.973025,0.0730730731);(180.981305,0.001001001);(181.274677,0.001001001);(181.976216,0.001001001);(183.432394,0.001001001);(184.530464,0.001001001);(185.788085,0.001001001);(185.96236,0.001001001);(186.448655,0.001001001);(186.929134,0.001001001);(187.994014,0.001001001);(189.594172,0.001001001);(190.377851,0.001001001);(190.927925,0.001001001);(192.01866,0.001001001);(194.040296,0.001001001);(195.085756,0.001001001);(198.025659,0.001001001);(198.935915,0.002002002);(201.904518,0.001001001);(203.466428,0.001001001);(204.952816,0.001001001);(204.956697,0.01001001);(206.972139,0.015015015);(207.22496,0.001001001);(209.445732,0.001001001);(209.50072,0.001001001);(210.999402,0.001001001);(214.088613,0.001001001);(215.989089,0.002002002);(217.069022,0.001001001);(217.990974,0.001001001);(219.680855,0.001001001);(219.741769,0.001001001);(221.087686,0.001001001);(221.750001,0.001001001);(221.876077,0.001001001);(221.999761,0.001001001);(222.01601,0.001001001);(222.026636,0.001001001);(222.028511,0.002002002);(222.041637,0.038038038);(222.049139,0.6926926927);(222.05289,0.012012012);(222.054765,0.015015015);(222.069144,0.001001001);(222.07102,0.001001001);(222.081649,0.001001001);(222.098533,0.001001001);(222.221777,0.001001001);(223.041419,0.002002002);(223.052747,0.046046046);(223.055894,0.001001001);(223.057782,0.001001001);(224.02516,0.01001001);(224.998845,0.002002002);(225.028179,0.001001001);(231.651817,0.001001001);(232.384957,0.001001001);(233.059056,0.001001001);(235.925285,0.001001001);(238.014204,0.001001001);(238.023223,0.001001001);(238.931215,0.001001001);(240.928098,0.001001001);(241.026336,0.001001001);(241.073003,0.002002002);(241.082196,0.002002002);(241.09139,0.2932932933);(241.10978,0.002002002);(241.157178,0.001001001);(242.094565,0.016016016);(242.098835,0.001001001);(242.10097,0.001001001);(243.03886,0.001001001);(243.067496,0.002002002);(243.095421,0.001001001);(244.012453,0.001001001);(244.018215,0.002002002);(244.031178,0.1631631632);(244.044143,0.002002002);(244.049905,0.001001001);(245.027412,0.001001001);(246.03778,0.001001001);(246.071323,0.001001001);(248.737154,0.001001001);(248.891388,0.001001001);(248.935163,0.001001001);(248.941099,0.001001001);(248.946294,0.002002002);(248.950004,0.001001001);(248.960394,0.1551551552);(248.973011,0.002002002);(248.978949,0.001001001);(250.963617,0.002002002);(252.059343,0.001001001);(254.916359,0.002002002);(256.95391,0.001001001);(258.082094,0.002002002);(260.004853,0.001001001);(260.685801,0.001001001);(263.05322,0.001001001);(264.484146,0.001001001);(264.934113,0.002002002);(266.075136,0.017017017);(266.079236,0.001001001);(267.079176,0.001001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LC-MS/MS	LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic)	Negative	Not Available	View Spectrum	(65.866806,0.002002002);(66.810921,0.003003003);(71.980225,0.033033033);(80.992172,0.015015015);(93.001938,0.1141141141);(108.060593,0.0530530531);(109.002274,0.0860860861);(110.008667,0.0860860861);(118.039429,0.0670670671);(135.964828,0.7187187187);(137.003601,1.0);(154.068283,0.02002002)
LC-MS/MS	LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic)	Negative	Not Available	View Spectrum	(154.013901,1.0);(176.115097,0.012012012)
LC-MS/MS	LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic)	Negative	Not Available	View Spectrum	(108.118599,0.002002002);(110.072151,0.001001001);(117.954941,0.004004004);(136.0849,0.013013013);(137.019836,0.026026026);(154.005615,1.0);(176.11055,0.025025025);(194.775955,0.001001001);(263.168121,0.002002002)
LC-MS/MS	LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic)	Negative	Not Available	View Spectrum	(100.637474,0.001001001);(102.692356,0.001001001);(102.751759,0.001001001);(103.474791,0.001001001);(104.953893,0.002002002);(105.43925,0.001001001);(106.041154,0.002002002);(106.475107,0.001001001);(108.056794,0.016016016);(108.43276,0.001001001);(108.704834,0.001001001);(110.072614,0.026026026);(110.85987,0.001001001);(111.925137,0.001001001);(112.898557,0.001001001);(112.964764,0.002002002);(112.969982,0.001001001);(112.977468,0.001001001);(112.979283,0.001001001);(112.984048,0.017017017);(112.985863,0.4054054054);(112.987678,0.017017017);(112.991536,0.002002002);(112.992217,0.001001001);(112.992897,0.002002002);(113.006968,0.002002002);(113.348187,0.001001001);(113.989047,0.002002002);(114.462101,0.001001001);(116.092849,0.001001001);(116.977235,0.002002002);(117.202967,0.001001001);(117.282836,0.001001001);(117.806755,0.001001001);(118.076092,0.001001001);(120.803718,0.001001001);(121.302451,0.001001001);(122.977169,0.001001001);(124.557493,0.001001001);(126.572405,0.001001001);(127.224907,0.001001001);(127.456487,0.001001001);(127.481774,0.001001001);(127.495644,0.001001001);(128.115847,0.001001001);(131.054487,0.001001001);(131.595566,0.001001001);(137.035562,0.021021021);(137.913833,0.001001001);(141.567124,0.001001001);(142.112876,0.001001001);(142.94648,0.002002002);(143.209032,0.001001001);(145.881477,0.001001001);(148.024656,0.018018018);(149.021158,0.002002002);(149.025626,0.1311311311);(150.444201,0.001001001);(150.848379,0.001001001);(153.962443,0.002002002);(154.049103,0.002002002);(154.050187,0.001001001);(154.054522,0.002002002);(154.056328,0.012012012);(154.059218,0.033033033);(154.060302,0.022022022);(154.062108,1.0);(154.064999,0.034034034);(154.06825,0.01001001);(154.073309,0.002002002);(154.085594,0.001001001);(154.16187,0.002002002);(154.970392,0.001001001);(154.981691,0.002002002);(155.062282,0.001001001);(155.063741,0.001001001);(155.065565,0.0580580581);(155.068484,0.002002002);(155.338443,0.001001001);(156.068543,0.001001001);(157.011751,0.011011011);(157.380389,0.001001001);(157.836082,0.001001001);(159.06642,0.002002002);(159.069452,0.036036036);(160.056104,0.002002002);(160.060695,0.002002002);(160.067199,0.02002002);(160.07026,0.5935935936);(160.073321,0.021021021);(160.079826,0.002002002);(160.080974,0.002002002);(160.084418,0.002002002);(160.105849,0.002002002);(160.176298,0.001001001);(160.190087,0.001001001);(160.902244,0.001001001);(160.96666,0.002002002);(161.067025,0.002002002);(161.07359,0.029029029);(163.991157,0.001001001);(163.998299,0.015015015);(164.99279,0.002002002);(164.999197,0.2432432432);(165.006004,0.002002002);(167.003395,0.002002002);(167.040098,0.001001001);(170.9412,0.002002002);(172.593104,0.001001001);(174.474401,0.001001001);(174.982762,0.002002002);(176.028234,0.001001001);(176.040589,0.002002002);(176.044119,0.0680680681);(179.153512,0.001001001);(180.969406,0.002002002);(180.970786,0.002002002);(180.973086,0.0650650651);(180.976305,0.002002002);(182.072783,0.001001001);(183.569117,0.001001001);(184.361094,0.002002002);(193.59734,0.001001001);(194.136904,0.001001001);(194.855385,0.001001001);(195.098682,0.001001001);(196.436937,0.001001001);(197.613596,0.001001001);(197.940451,0.001001001);(198.043616,0.002002002);(200.037868,0.019019019);(201.034731,0.002002002);(201.036346,0.002002002);(201.039039,0.0730730731);(201.042809,0.002002002);(202.042319,0.002002002);(202.461845,0.001001001);(203.042742,0.002002002);(203.645908,0.001001001);(204.956756,0.002002002);(205.074886,0.023023023);(206.071117,0.013013013);(206.075588,0.3933933934);(206.080059,0.012012012);(206.9722,0.017017017);(206.983451,0.002002002);(207.072372,0.002002002);(207.079128,0.023023023);(207.411132,0.001001001);(207.974937,0.001001001);(208.079808,0.002002002);(208.76768,0.001001001);(208.980985,0.002002002);(208.988976,0.002002002);(209.025512,0.002002002);(209.314714,0.001001001);(211.07998,0.001001001);(211.082877,0.03003003);(212.083575,0.2432432432);(212.093495,0.002002002);(213.290774,0.001001001);(214.017681,0.002002002);(214.087499,0.001001001);(215.010753,0.001001001);(216.011952,0.0530530531);(216.956753,0.001001001);(216.997814,0.002002002);(216.999626,0.001001001);(217.007477,0.01001001);(217.012913,0.3093093093);(217.504792,0.001001001);(218.015981,0.01001001);(222.033591,0.002002002);(222.041717,0.002002002);(222.044217,0.012012012);(222.049218,0.4124124124);(222.054219,0.011011011);(222.064847,0.002002002);(222.254405,0.001001001);(222.969773,0.001001001);(223.052828,0.026026026);(223.065416,0.002002002);(224.11586,0.001001001);(226.969316,0.002002002);(227.056555,0.019019019);(227.125089,0.001001001);(228.057249,0.2552552553);(228.068311,0.002002002);(229.054094,0.002002002);(229.060643,0.019019019);(230.257374,0.001001001);(231.985328,0.026026026);(232.980517,0.01001001);(232.986564,0.3883883884);(232.991939,0.01001001);(233.989562,0.013013013);(233.99903,0.001001001);(234.990204,0.002002002);(235.925374,0.002002002);(236.25366,0.001001001);(238.525024,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LC-MS/MS	LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic)	Negative	Not Available	View Spectrum	(71.900154,0.029029029);(80.849983,0.004004004);(93.011169,0.1211211211);(108.140656,0.047047047);(109.063492,0.0830830831);(110.033478,0.0930930931);(118.024231,0.031031031);(135.931396,0.8608608609);(136.978439,1.0);(154.16275,0.022022022)
LC-MS/MS	LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic)	Negative	Not Available	View Spectrum	(77.928528,0.013013013);(80.848427,1.0);(108.032501,0.2062062062);(111.927017,0.2352352352);(114.038788,0.4764764765);(115.027969,0.043043043);(116.069839,0.1021021021);(129.928024,0.0710710711);(136.097733,0.019019019);(142.210312,0.013013013);(144.965042,0.01001001);(160.0802,0.014014014)
LC-MS/MS	LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic)	Negative	Not Available	View Spectrum	(153.996246,1.0);(176.046432,0.003003003);(178.08284,0.003003003);(204.148026,0.002002002)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(72.1,0.001001001);(81.2,0.001001001);(92.6,0.002002002);(108.3,0.001001001);(110.0,0.001001001);(136.0,0.008008008);(137.0,0.013013013);(154.2,1.0)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(41.6,0.001001001);(59.6,0.001001001);(65.8,0.003003003);(67.0,0.02002002);(72.1,0.0710710711);(74.0,0.009009009);(79.9,0.0640640641);(81.1,0.1121121121);(93.1,0.7337337337);(108.3,0.1021021021);(109.1,0.0560560561);(110.0,0.2112112112);(118.2,0.04004004);(135.7,0.1731731732);(136.9,0.7327327327);(154.0,1.0)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(41.8,0.005005005);(66.1,0.031031031);(67.0,0.0890890891);(72.0,0.0940940941);(73.7,0.027027027);(80.1,0.2392392392);(81.1,0.1801801802);(83.5,0.001001001);(90.7,0.002002002);(93.2,1.0);(94.1,0.005005005);(108.1,0.049049049);(109.2,0.019019019);(110.2,0.0670670671);(117.9,0.025025025);(136.1,0.011011011);(137.0,0.1211211211);(154.2,0.03003003)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(66.1,0.1451451451);(67.1,0.4174174174);(71.9,0.1091091091);(74.2,0.034034034);(79.0,0.017017017);(80.0,0.3353353353);(81.1,0.2672672673);(91.8,0.017017017);(93.1,1.0);(110.4,0.027027027);(118.1,0.015015015)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(40.2,0.0920920921);(44.9,0.042042042);(65.3,0.1181181181);(65.8,0.1761761762);(66.9,1.0);(80.2,0.2182182182);(81.4,0.1261261261);(93.2,0.6216216216)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Positive	Not Available	View Spectrum	(71.1,0.001001001);(71.8,0.001001001);(81.2,0.001001001);(83.3,0.002002002);(92.1,0.001001001);(92.9,0.001001001);(95.0,0.005005005);(96.1,0.001001001);(99.4,0.001001001);(105.0,0.001001001);(106.0,0.001001001);(106.8,0.001001001);(110.0,0.1631631632);(111.5,0.001001001);(112.2,0.001001001);(120.9,0.003003003);(123.9,0.001001001);(138.0,0.008008008);(139.1,0.0560560561);(156.2,1.0)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Positive	Not Available	View Spectrum	(55.4,0.001001001);(57.8,0.001001001);(68.0,0.001001001);(69.1,0.005005005);(71.9,0.001001001);(79.3,0.001001001);(80.8,0.002002002);(82.2,0.008008008);(83.3,0.032032032);(92.1,0.001001001);(93.1,0.02002002);(95.2,0.0620620621);(97.0,0.001001001);(109.2,0.001001001);(110.3,1.0);(111.3,0.004004004);(112.0,0.001001001);(113.3,0.001001001);(121.0,0.004004004);(137.9,0.006006006);(139.2,0.022022022);(156.1,0.0850850851)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Positive	Not Available	View Spectrum	(41.2,0.001001001);(43.1,0.001001001);(44.9,0.001001001);(55.4,0.003003003);(56.2,0.014014014);(57.0,0.001001001);(66.0,0.003003003);(68.1,0.034034034);(69.2,0.023023023);(71.3,0.001001001);(73.5,0.002002002);(78.2,0.001001001);(79.0,0.002002002);(81.0,0.044044044);(82.2,0.1321321321);(83.2,0.4634634635);(90.8,0.001001001);(91.7,0.002002002);(93.0,0.2952952953);(93.9,0.002002002);(95.2,0.1111111111);(96.9,0.003003003);(105.0,0.001001001);(106.8,0.001001001);(109.2,0.003003003);(110.2,1.0);(111.2,0.013013013);(113.1,0.001001001);(121.4,0.003003003);(138.2,0.005005005);(139.4,0.007007007);(156.2,0.002002002)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Positive	Not Available	View Spectrum	(40.8,0.013013013);(41.8,0.007007007);(43.2,0.004004004);(54.1,0.015015015);(55.0,0.018018018);(56.2,0.1811811812);(65.9,0.0600600601);(66.9,0.016016016);(68.1,0.0830830831);(69.2,0.041041041);(73.6,0.002002002);(76.9,0.005005005);(77.9,0.004004004);(79.3,0.005005005);(81.0,0.2682682683);(82.1,0.4534534535);(83.2,1.0);(92.1,0.009009009);(93.1,0.5385385385);(93.8,0.006006006);(95.2,0.0660660661);(96.9,0.004004004);(108.8,0.004004004);(110.1,0.3383383383);(111.3,0.01001001);(118.9,0.001001001);(120.9,0.002002002);(138.2,0.002002002)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Positive	Not Available	View Spectrum	(39.1,0.017017017);(41.0,0.027027027);(42.8,0.015015015);(54.2,0.1221221221);(55.4,0.1021021021);(56.2,0.5605605606);(66.0,0.3183183183);(67.2,0.0550550551);(68.2,0.0860860861);(69.2,0.0710710711);(77.3,0.006006006);(81.1,1.0);(82.1,0.9419419419);(83.1,0.967967968);(91.3,0.009009009);(93.0,0.4324324324);(94.9,0.036036036);(109.4,0.005005005);(110.3,0.0580580581)
LC-MS/MS	CE-ESI-TOF (CE-system connected to 6210 Time-of-Flight MS, Agilent)	Positive	Not Available	View Spectrum	(156.0749,1.0)
LC-MS/MS	LC-ESI-QTOF (UPLC Q-Tof Premier, Waters)	Positive	Not Available	View Spectrum	(110.0724,0.0740740741);(155.9701,0.015015015);(155.9912,0.012012012);(156.0773,1.0)
LC-MS/MS	LC-ESI-QTOF (UPLC Q-Tof Premier, Waters)	Positive	Not Available	View Spectrum	(83.0618,0.1291291291);(110.0706,0.3013013013);(156.0772,1.0)
LC-MS/MS	LC-ESI-QTOF (UPLC Q-Tof Premier, Waters)	Positive	Not Available	View Spectrum	(83.0607,0.1711711712);(93.0449,0.1191191191);(110.0715,1.0);(156.0773,0.2532532533)
LC-MS/MS	LC-ESI-QTOF (UPLC Q-Tof Premier, Waters)	Negative	Not Available	View Spectrum	(72.0108,0.0520520521);(80.0388,0.0810810811);(81.0462,0.0780780781);(93.0461,0.4474474474);(108.0567,0.049049049);(110.0719,0.1221221221);(136.051,0.0870870871);(137.0352,0.3103103103);(154.0617,1.0)
LC-MS/MS	LC-ESI-QTOF (UPLC Q-Tof Premier, Waters)	Negative	Not Available	View Spectrum	(93.0466,0.4134134134);(110.0721,0.1101101101);(137.0345,0.2572572573);(154.0617,1.0)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(72.1,0.048426);(81.2,0.040355);(92.6,0.242131);(108.3,0.145278);(110.0,0.137207);(136.0,0.839387);(137.0,1.25908);(154.2,100.0)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(41.6,0.149981);(59.6,0.112486);(65.8,0.262467);(67.0,1.987252);(72.1,7.086614);(74.0,0.862392);(79.9,6.374203);(81.1,11.211099);(93.1,73.415823);(108.3,10.23622);(109.1,5.586802);(110.0,21.147357);(118.2,4.049494);(135.7,17.322835);(136.9,73.303337);(154.0,100.0)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(41.8,0.514874);(66.1,3.089245);(67.0,8.867277);(72.0,9.439359);(73.7,2.688787);(80.1,23.913043);(81.1,18.020595);(83.5,0.114416);(90.7,0.171625);(93.2,100.0);(94.1,0.457666);(108.1,4.919908);(109.2,1.94508);(110.2,6.693364);(117.9,2.517162);(136.1,1.144165);(137.0,12.128146);(154.2,3.032037)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(66.1,14.563107);(67.1,41.747573);(71.9,10.92233);(74.2,3.398058);(79.0,1.699029);(80.0,33.495146);(81.1,26.699029);(91.8,1.699029);(93.1,100.0);(110.4,2.669903);(118.1,1.456311)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(40.2,9.243697);(44.9,4.201681);(65.3,11.764706);(65.8,17.647059);(66.9,100.0);(80.2,21.848739);(81.4,12.605042);(93.2,62.184874)
LC-MS/MS	LC-ESI-IT	negative	Not Available	View Spectrum	(66.3,0.3);(67.2,0.3);(69.1,0.5);(72.2,3.0);(81.2,0.8);(91.2,0.1);(92.2,0.9);(93.2,9.3);(94.2,0.5);(105.2,0.2);(106.2,0.1);(107.2,0.3);(108.2,5.4);(109.1,10.2);(110.2,12.5);(111.2,2.8);(112.2,0.2);(118.1,6.2);(119.1,0.3);(121.2,0.4);(122.1,5.9);(123.3,0.3);(125.2,4.2);(126.2,0.5);(127.2,0.1);(135.2,1.1);(136.1,91.2);(137.1,100.0);(138.1,3.6);(153.1,0.8);(154.1,7.4);(155.2,0.7)
LC-MS/MS	LC-ESI-ITFT	negative	Not Available	View Spectrum	(65.866806,0.243466);(66.810921,0.349433);(71.980225,3.343739);(80.992172,1.459194);(93.001938,11.45331);(108.060593,5.280558);(109.002274,8.55923);(110.008667,8.597917);(118.039429,6.735955);(135.964828,71.898939);(137.003601,100.0);(154.068283,2.006113)
LC-MS/MS	LC-ESI-ITFT	negative	Not Available	View Spectrum	(71.900154,2.951284);(80.849983,0.409974);(93.011169,12.158249);(108.140656,4.749458);(109.063492,8.324128);(110.033478,9.31969);(118.024231,3.124708);(135.931396,86.04324);(136.978439,100.0);(154.16275,2.25112)
LC-MS/MS	LC-ESI-QTOF	negative	Not Available	View Spectrum	(72.0108,5.199454);(80.0388,8.152063);(81.0462,7.831572);(93.0461,44.698261);(108.0567,4.909649);(110.0719,12.233208);(136.051,8.687351);(137.0352,31.053529);(154.0617,100.0)
LC-MS/MS	LC-ESI-QTOF	negative	Not Available	View Spectrum	(93.0466,41.373106);(110.0721,10.999053);(137.0345,25.752841);(154.0617,100.0)
LC-MS/MS	LC-ESI-QQ	positive	Not Available	View Spectrum	(71.1,0.08845);(71.8,0.014742);(81.2,0.018427);(83.3,0.210069);(92.1,0.029483);(92.9,0.070023);(95.0,0.541756);(96.1,0.014742);(99.4,0.062652);(105.0,0.014742);(106.0,0.033169);(106.8,0.062652);(110.0,16.311639);(111.5,0.022112);(112.2,0.103192);(120.9,0.261664);(123.9,0.117933);(138.0,0.832903);(139.1,5.62394);(156.2,100.0)
LC-MS/MS	LC-ESI-QQ	positive	Not Available	View Spectrum	(55.4,0.012785);(57.8,0.021308);(68.0,0.110803);(69.1,0.545493);(71.9,0.038355);(79.3,0.055402);(80.8,0.20456);(82.2,0.7671);(83.3,3.234605);(92.1,0.02557);(93.1,2.024291);(95.2,6.183678);(97.0,0.10228);(109.2,0.038355);(110.3,100.0);(111.3,0.40912);(112.0,0.10228);(113.3,0.063925);(121.0,0.413382);(137.9,0.630727);(139.2,2.156403);(156.1,8.519071)
LC-MS/MS	LC-ESI-QQ	positive	Not Available	View Spectrum	(41.2,0.056773);(43.1,0.102191);(44.9,0.045418);(55.4,0.283865);(56.2,1.407971);(57.0,0.136255);(66.0,0.306574);(68.1,3.406381);(69.2,2.350403);(71.3,0.079482);(73.5,0.227092);(78.2,0.090837);(79.0,0.215737);(81.0,4.451005);(82.2,13.205405);(83.2,46.349495);(90.8,0.102191);(91.7,0.227092);(93.0,29.533326);(93.9,0.227092);(95.2,11.116158);(96.9,0.329284);(105.0,0.102191);(106.8,0.045418);(109.2,0.317929);(110.2,100.0);(111.2,1.351198);(113.1,0.102191);(121.4,0.317929);(138.2,0.510957);(139.4,0.692631);(156.2,0.158964)
LC-MS/MS	LC-ESI-QQ	positive	Not Available	View Spectrum	(40.8,1.285047);(41.8,0.73014);(43.2,0.350467);(54.1,1.518692);(55.0,1.752336);(56.2,18.107477);(65.9,6.016355);(66.9,1.577103);(68.1,8.294393);(69.2,4.088785);(73.6,0.175234);(76.9,0.46729);(77.9,0.438084);(79.3,0.496495);(81.0,26.810748);(82.1,45.356308);(83.2,100.0);(92.1,0.876168);(93.1,53.85514);(93.8,0.642523);(95.2,6.629673);(96.9,0.408879);(108.8,0.379673);(110.1,33.849299);(111.3,0.963785);(118.9,0.087617);(120.9,0.175234);(138.2,0.175234)
LC-MS/MS	LC-ESI-QQ	positive	Not Available	View Spectrum	(39.1,1.741294);(41.0,2.736318);(42.8,1.492537);(54.2,12.189055);(55.4,10.199005);(56.2,56.094527);(66.0,31.840796);(67.2,5.472637);(68.2,8.58209);(69.2,7.089552);(77.3,0.621891);(81.1,100.0);(82.1,94.154229);(83.1,96.766169);(91.3,0.870647);(93.0,43.283582);(94.9,3.606965);(109.4,0.497512);(110.3,5.845771)
LC-MS/MS	LC-ESI-QTOF	positive	Not Available	View Spectrum	(110.0724,7.370807);(155.9701,1.511031);(155.9912,1.237534);(156.0773,100.0)
LC-MS/MS	LC-ESI-QTOF	positive	Not Available	View Spectrum	(83.0618,2.097);(110.0706,4.908);(156.0772,16.3)
LC-MS/MS	LC-ESI-QTOF	positive	Not Available	View Spectrum	(83.0607,17.142538);(93.0449,11.945126);(110.0715,100.0);(156.0773,25.373634)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(66.0356,100.0);(81.0462,57.86);(93.046,59.96)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(70.0638,1.7);(83.0608,1.9);(93.05526,1.3);(95.06125,8.0);(110.07106,100.0);(112.08482,2.5);(156.07641,17.1)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(65.01321,2.21);(66.0335,15.0);(67.02872,34.54);(72.00763,11.31);(74.02327,2.76);(80.03656,24.24);(81.04437,21.79);(93.04442,100.0);(108.05527,3.38);(109.0396,1.51);(110.07106,4.15);(118.03974,1.47);(137.03445,3.51);(154.06142,1.26)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(65.01306,2.68);(66.03352,11.95);(67.02874,35.65);(68.71747,1.12);(72.00768,10.82);(74.02336,1.29);(80.03654,21.57);(81.04436,20.71);(93.0444,100.0);(108.05537,3.1);(110.07085,2.44);(137.03455,4.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(44.05144,88.1);(55.93457,18.4);(56.54687,4.0);(58.06669,59.0);(64.92818,8.8);(67.93729,27.7);(68.98411,93.8);(69.93791,26.3);(72.93891,18.9);(78.99816,4.0);(79.98702,33.5);(81.04655,38.7);(81.95315,10.3);(83.06386,58.2);(85.94538,6.0);(86.94673,15.6);(88.95532,61.8);(89.45578,35.1);(93.04655,12.8);(95.06262,14.6);(99.93743,25.9);(105.77295,7.0);(107.96143,27.4);(110.07267,100.0);(111.05662,45.8);(114.97397,12.2);(120.94409,18.6);(137.09045,31.5);(138.95261,67.6);(152.08489,6.7);(155.06493,48.9)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(40.02108,4.1);(52.01823,3.6);(66.03632,5.5);(67.02928,39.3);(72.02076,21.1);(74.02489,5.5);(80.03905,34.1);(81.04481,20.0);(93.04637,100.0);(108.22626,1.4);(109.06035,1.6);(110.07416,13.0);(137.03845,38.5);(137.59913,2.8)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(39.03895,4.1);(54.03468,9.1);(55.05084,12.8);(56.05107,82.1);(66.03513,32.5);(68.05273,11.9);(74.02713,4.4);(81.0457,51.9);(82.05395,100.0);(83.06083,76.2);(93.05521,33.9);(110.07367,1.3)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(42.03509,1.2);(56.051,7.8);(68.05004,2.3);(72.09358,1.7);(81.04226,6.3);(82.05335,13.4);(83.06149,30.5);(93.0456,16.7);(95.06056,9.1);(96.08237,1.4);(110.07195,100.0);(111.06758,2.6)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(40.01877,95.9);(61.00692,3.6);(67.03935,100.0);(80.03426,39.9);(81.07411,1.8);(93.05897,39.1)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(65.01295,3.11);(66.03349,14.76);(67.02872,38.26);(68.7163,2.28);(72.00765,9.88);(74.02322,2.53);(80.03657,25.26);(81.04435,21.9);(93.0444,100.0);(108.05534,1.42);(110.07087,4.23);(137.03494,4.25)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(154.0623,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(66.0356,100.0);(81.0462,57.89);(93.046,60.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(67.0286,1.83);(72.00763,5.3);(80.03648,1.97);(81.04433,3.7);(93.04442,24.15);(108.05538,4.42);(109.02817,8.23);(110.07107,10.7);(118.03976,1.39);(136.05051,6.63);(137.03453,28.31);(153.01834,3.96);(154.06128,100.0);(154.94633,4.8)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(68.049,2.72);(81.0443,3.26);(82.0521,10.22);(83.0599,39.2);(93.0445,16.86);(95.0602,15.19);(110.0711,100.0);(156.0763,2.89)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(93.0379,2.68);(93.04467,100.0);(110.07008,5.35);(137.03395,5.35)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(65.01308,2.25);(66.0335,14.14);(67.02877,37.1);(67.66312,1.55);(72.00768,9.83);(74.02335,2.59);(80.03658,24.84);(81.04439,21.26);(93.04448,100.0);(108.05546,2.53);(109.03943,1.2);(110.071,4.2);(118.03958,2.01);(137.03458,3.35);(154.06117,1.17)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(42.03436,5.9);(43.05617,7.2);(44.05116,50.2);(45.32928,1.9);(56.96624,9.4);(58.06655,14.6);(66.02002,27.1);(67.93635,8.1);(68.9825,6.8);(70.93298,2.1);(78.95314,4.8);(93.04556,3.9);(99.97282,10.0);(110.07378,100.0);(111.94383,4.5);(115.01938,2.8);(117.93996,3.8);(128.4435,12.5);(156.0803,42.3)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(44.05091,100.0);(53.09675,1.9);(53.93996,15.4);(55.02045,21.6);(55.93489,67.7);(56.96703,34.5);(60.98628,42.5);(62.98301,8.8);(63.94346,63.7);(64.9508,22.1);(70.94419,53.4);(74.93815,19.9);(78.90248,3.8);(84.78304,5.4);(138.95194,10.1)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(65.01311,2.41);(66.03349,14.49);(67.02875,36.97);(72.00766,11.69);(74.02339,2.63);(80.03657,23.46);(81.0444,22.04);(93.0444,100.0);(108.05565,2.49);(110.07081,4.21);(137.03453,3.9)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(93.0463,100.0);(108.0561,2.53);(137.0365,5.56);(154.0631,20.4)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(83.0602,2.18);(95.0602,4.88);(110.0711,67.1);(111.0744,2.65);(156.0765,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(56.0488,3.13);(68.0496,1.88);(81.0446,2.11);(82.0526,9.05);(83.0603,30.24);(93.0448,13.13);(95.0603,11.1);(110.0714,100.0);(156.0768,1.56)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(67.02863,2.14);(72.00761,5.11);(80.03651,2.04);(81.04433,3.7);(93.0444,25.07);(108.0553,4.78);(109.0281,3.76);(110.07102,10.98);(118.0397,1.36);(136.05048,7.13);(137.0345,29.78);(153.01848,1.67);(154.06123,100.0);(154.94635,2.87)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(83.06097,1.49);(95.06088,4.87);(98.98433,3.0);(110.07142,100.0);(156.07689,38.76)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(56.04893,1.8);(82.052,1.9);(83.05994,4.1);(93.04328,1.5);(95.06056,7.5);(110.07105,100.0);(156.07681,19.1)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(65.01308,2.14);(66.03351,13.92);(67.02879,35.58);(72.00768,10.83);(74.02338,2.67);(80.03659,23.79);(81.04442,21.91);(91.02865,1.03);(93.04452,100.0);(108.05536,2.56);(109.03949,1.17);(110.07112,3.26);(118.03963,1.55);(137.03435,3.32)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(28.0168,1.8);(39.0221,10.33);(40.0182,1.53);(41.0382,8.73);(42.033,6.79);(43.0413,7.33);(54.0335,20.48);(55.0415,21.51);(56.049,100.0);(57.0528,1.5);(66.0337,22.91);(67.0415,3.3);(68.0493,8.01);(69.045,6.13);(81.0447,46.98);(82.0524,40.42);(83.0602,37.94);(93.0456,16.25);(95.0601,2.89);(110.0719,5.4)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(82.0516,1.2);(83.0597,3.08);(95.0604,5.3);(110.0711,100.0);(156.0759,41.23)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(39.02275,5.0);(40.0171,1.9);(41.03901,3.3);(42.03359,14.5);(43.04152,5.3);(52.01679,2.1);(54.0337,18.1);(55.04195,14.0);(56.0496,100.0);(66.03398,21.3);(67.04167,4.1);(68.05031,6.3);(69.0458,2.3);(81.04474,60.6);(82.05283,70.4);(83.06042,78.9);(93.045,36.9);(95.0609,3.9);(110.0697,8.2)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(54.03334,1.1);(56.0496,8.8);(68.04955,4.8);(81.0453,2.7);(82.05222,10.5);(83.06059,38.5);(93.04542,24.4);(95.06029,9.8);(108.06701,1.2);(110.07131,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(28.0174,3.31);(29.0368,2.78);(39.022,22.98);(40.0254,1.45);(41.0374,6.44);(42.0334,2.31);(43.0419,3.86);(51.0202,2.34);(54.0324,43.2);(55.0413,20.87);(56.0489,100.0);(66.0338,13.72);(67.0424,8.48);(68.05,4.36);(81.0442,43.59);(82.053,50.73);(83.0608,37.11);(93.0448,21.03);(94.0499,2.1);(95.0577,3.51);(109.0635,2.35);(110.0709,7.08)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(41.0372,3.04);(56.0491,13.24);(66.034,2.7);(68.0495,5.29);(81.0454,5.94);(82.0528,14.9);(83.0603,64.33);(93.0449,28.74);(95.0611,9.31);(110.0711,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(83.06084,1.66);(95.06072,5.64);(110.07147,100.0);(111.09178,1.04);(113.1074,3.19);(156.07663,31.9)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(83.06086,1.58);(95.06072,5.57);(110.07146,100.0);(111.09176,1.32);(113.1074,3.71);(156.07663,33.15)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(83.0603,3.44);(93.0449,1.32);(95.0602,5.81);(110.0712,100.0);(156.0763,36.48)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(83.0618,12.87);(110.0706,30.11);(156.0772,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(83.06085,1.63);(95.06071,6.13);(110.07146,100.0);(113.10739,2.84);(156.07663,32.73)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(42.006,1.7);(66.03409,4.4);(67.03141,6.9);(68.99663,5.0);(72.0094,12.2);(74.02496,6.7);(80.03743,15.8);(81.04595,4.2);(93.04715,32.5);(108.05593,13.3);(109.04234,2.5);(110.07367,13.7);(136.05088,14.9);(137.03557,39.6);(154.06328,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(55.0413,1.36);(68.0489,11.45);(69.0441,3.88);(81.0443,47.12);(82.052,55.37);(83.0599,100.0);(93.0444,31.98);(94.0477,1.44);(95.0597,3.3);(110.0713,4.32)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(41.04141,1.25);(54.03278,1.05);(56.04944,13.19);(66.0342,4.11);(68.04964,3.28);(81.04484,5.62);(82.05235,11.44);(83.06098,30.89);(93.04427,35.93);(95.06127,11.01);(110.07134,100.0);(111.05708,1.16);(156.07695,1.37)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(28.01872406,0.1376380934);(30.03437413,0.0691072871);(44.99765427,0.0423630737);(56.01363868,0.0525967323);(67.0296231,0.4343731713);(68.05002419,0.2302042866);(69.04527316,0.0544499233);(72.0085533,0.0505901441);(74.02420337,0.8727072504);(76.03985343,0.073173313);(79.0296231,0.0979778134);(81.04527316,2.559288042);(83.06092322,0.3890279178);(93.04527316,4.242543718);(95.06092322,0.8027845899);(108.0561722,1.786154831);(109.0401878,0.0448077388);(110.0718223,36.41773201);(112.0398534,0.2626295663);(112.0874723,2.087548252);(113.0351024,0.112495688);(114.0555035,0.0657179051);(121.0401878,4.149142977);(122.0242034,0.1278246994);(125.0351024,0.2151705858);(127.0507525,0.376040089);(129.0664025,0.2484757979);(138.0667369,5.871878349);(139.0507525,10.0111686);(140.0460014,0.0568971129);(156.0773016,28.05749044)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(28.01872406,0.2767149043);(30.03437413,0.2317049338);(42.03437413,0.1440340726);(52.01872406,0.4043201739);(54.03437413,1.454214657);(56.05002419,0.2030518133);(58.02928875,0.2127155555);(66.03437413,0.2149265532);(67.0296231,0.3008102122);(68.05002419,0.4339861329);(74.02420337,0.5945599683);(79.0296231,0.2080352889);(81.04527316,10.57045443);(83.06092322,8.962015336);(93.04527316,18.49289601);(94.04052213,0.1553445921);(95.06092322,1.285499507);(106.0405221,0.1746924738);(108.0561722,1.20305072);(109.0401878,0.130684285);(110.0242034,0.170099836);(110.0718223,39.2417399);(111.0558378,0.2906886964);(112.0398534,1.706736209);(112.0874723,1.510088058);(121.0401878,1.494116491);(127.0507525,0.7116551128);(129.0664025,1.296716724);(138.0667369,2.275341918);(139.0507525,2.011379074);(156.0773016,3.637726365)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(28.01872406,2.819416429);(30.03437413,0.5565890831);(41.03912516,0.7546840864);(42.03437413,2.601098324);(44.05002419,2.362160745);(52.01872406,1.98763288);(54.03437413,17.61093563);(55.0296231,0.3434011158);(56.01363868,0.3378592341);(56.05002419,1.376831192);(58.02928875,0.2552650617);(66.03437413,1.364492948);(67.0296231,6.466762189);(68.05002419,4.968531473);(69.04527316,1.477206776);(74.02420337,0.5825555964);(79.0296231,1.190923327);(81.04527316,24.29169944);(83.06092322,8.34795229);(85.07657329,0.2824781796);(93.04527316,5.708959773);(94.04052213,0.481441252);(95.06092322,4.058781396);(96.05617219,0.4681431895);(100.0398534,0.8781900649);(108.0561722,1.286205651);(110.0718223,3.983866478);(112.0398534,1.428296493);(112.0874723,0.7321500359);(129.0664025,0.2679034535);(139.0507525,0.7275862124)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(26.003074,0.3428585031);(28.01872406,0.6893773918);(30.03437413,0.2483897049);(41.01397303,0.6032486422);(43.0296231,0.7000890358);(44.99765427,0.1577635739);(53.01397303,0.2461817797);(53.99798862,0.0501955862);(56.01363868,0.3184723026);(57.04527316,0.0571127839);(65.01397303,0.1800042663);(67.0296231,0.2540237631);(69.99290324,0.3571570218);(71.01330434,0.0730886164);(72.0085533,6.12249801);(74.02420337,6.823572003);(79.0296231,0.1035852778);(81.04527316,0.4092200058);(83.06092322,0.0987981732);(86.02420337,0.3834018092);(88.03985343,0.6997280499);(91.0296231,0.0985072962);(93.04527316,1.29217858);(108.0561722,1.252367881);(110.0242034,0.2073774887);(110.0718223,7.45468446);(125.0351024,0.2035644573);(127.0507525,1.494668713);(136.0510868,2.372999315);(137.0351024,4.873680123);(154.0616515,61.83120539)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(26.003074,0.6297215808);(28.01872406,1.477155364);(30.03437413,0.5760198219);(41.01397303,0.7144971755);(42.03437413,1.123496081);(44.99765427,0.633382879);(52.01872406,0.348778157);(56.01363868,0.6600496693);(65.01397303,1.90523319);(67.0296231,3.169732516);(69.99290324,0.8125104988);(72.0085533,10.15778516);(74.02420337,10.89694383);(79.0296231,2.007170451);(81.04527316,11.94847281);(83.06092322,0.8558021872);(86.02420337,0.4961718054);(88.03985343,1.326226606);(91.0296231,0.7307806043);(93.04527316,3.365487261);(106.0405221,0.3816311);(108.0561722,2.142417565);(110.0242034,0.6599045863);(110.0718223,7.704557304);(123.0194523,0.344677784);(125.0351024,0.94888262);(127.0507525,2.554787419);(136.0510868,1.532142355);(137.0351024,7.378826378);(138.0303514,0.5722603557);(154.0616515,21.94449488)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(26.003074,2.455486058);(28.01872406,3.81358199);(40.01872406,1.131396032);(41.01397303,8.788905064);(42.03437413,2.504102554);(43.0296231,0.8884250685);(44.99765427,4.024695359);(50.003074,2.12452211);(52.01872406,4.073889021);(54.03437413,1.864290048);(56.01363868,1.868534964);(65.01397303,4.269647356);(67.0296231,3.184898747);(68.99765427,0.8149828446);(69.99290324,0.8136567041);(70.02928875,1.461158456);(71.01330434,1.112954053);(72.0085533,12.58453514);(74.02420337,5.753764572);(79.0296231,2.449436667);(81.04527316,10.52008912);(83.06092322,2.252892727);(86.02420337,3.599929677);(88.03985343,3.193805874);(91.0296231,1.034655683);(93.04527316,3.69689539);(108.0561722,1.691932233);(110.0242034,2.642421532);(110.0718223,2.005376292);(127.0507525,1.776468825);(137.0351024,1.602669835)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(110.07127,100.0);(110.07127,100.0);(110.07127,100.0);(110.07127,100.0);(110.07127,100.0);(110.07127,100.0);(139.0502,18.54);(139.0502,18.54);(139.0502,18.54);(139.0502,18.54);(139.0502,18.54);(139.0502,18.54);(156.07675,71.05);(156.07675,71.05);(156.07675,71.05);(156.07675,71.05);(156.07675,71.05);(156.07675,71.05)

Food Sources

	Name	Group
	Green bean	Vegetables, Other vegetables	Publications	Show

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

	Food Phytochemical		Metabolite	Species	Biofluids	Origin	TMax	CMax	Urinary Excretion	Formula	Monoisotopic mass
	L-Histidine		3-methylhistidine	human	urine	host metabolism	Not Available	Not Available	Not Available	C₇H₁₁N₃O₂	169.085126606	Detailed Intervention Studies	Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for L-Histidine