PhytoHub: Showing entry for Ferulaldehyde

Ferulaldehyde

Identification

PhytoHub ID

PHUB000607

Name

Ferulaldehyde

Systematic Name

Not Available

Synonyms

4-Hydroxy-3-methoxycinnamaldehyde
Coniferilaldehyde

CAS Number

Not Available

Average Mass

178.187

Monoisotopic Mass

178.062994182

Chemical Formula

C₁₀H₁₀O₃

IUPAC Name

(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal

InChI Key

DKZBBWMURDFHNE-NSCUHMNNSA-N

InChI Identifier

InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+

SMILES

COC1=C(O)C=CC(\C=C\C=O)=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.47e+00 g/l
LogS (ALOGPS): -2.08
LogP (ALOGPS): 2.22
Hydrogen Acceptors: 3
Hydrogen Donors: 1
Rotatable Bond Count: 3
Polar Surface Area: 46.53
Refractivity: 50.57860000000001
Polarizability: 18.37987470120207
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -4.2891797272383405
pKa (strongest acidic): 9.515601076850212
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: No

External Links

ChEBI: 16547
PubChem: 5280536
Chemistry Dashboard: DTXSID10174685
Phenol-Explorer: 630
FooDB (Compounds): FDB001513
PeakForestCompound: 000471

Taxonomy as Food Phytochemical

Family: Polyphenols
Class: Miscellaneous polyphenols
Sub-class: Not Available

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Phenols
Super-class: Benzenoids
Sub-class: Methoxyphenols
Direct Parent Name: Methoxyphenols
Alternative Parent Names: ["1-hydroxy-2-unsubstituted benzenoids", "Aldehydes", "Alkyl aryl ethers", "Anisoles", "Cinnamaldehydes", "Enals", "Hydrocarbon derivatives", "Methoxybenzenes", "Organic oxides", "Phenoxy compounds", "Styrenes"]
External Descriptor Annotations: ["Coniferyl alcohol derivatives", "cinnamaldehydes", "monomethoxybenzene", "phenols", "phenylpropanoid"]
Substituent Names: ["1-hydroxy-2-unsubstituted benzenoid", "Aldehyde", "Alkyl aryl ether", "Alpha,beta-unsaturated aldehyde", "Anisole", "Aromatic homomonocyclic compound", "Carbonyl group", "Cinnamaldehyde", "Enal", "Ether", "Hydrocarbon derivative", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol ether", "Phenoxy compound", "Styrene"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(70.0,0.015);(71.0,0.018);(72.0,0.037);(76.0,0.108);(77.0,0.165);(78.0,0.066);(79.0,0.048);(80.0,0.019);(81.0,0.014);(82.0,0.016);(83.0,0.048);(84.0,0.009);(85.0,0.018);(86.0,0.013);(87.0,0.036);(88.0,0.108);(89.0,0.372);(90.0,0.081);(91.0,0.096);(92.0,0.024);(93.0,0.022);(94.0,0.039);(95.0,0.039);(96.0,0.009);(97.0,0.004);(98.0,0.004);(99.0,0.011);(100.0,0.009);(101.0,0.163);(102.0,0.148);(103.0,0.075);(104.0,0.091);(105.0,0.057);(106.0,0.012);(107.0,0.032);(108.0,0.03);(109.0,0.058);(110.0,0.007);(111.0,0.007);(113.0,0.008);(114.0,0.023);(115.0,0.104);(116.0,0.403);(117.0,0.181);(118.0,0.054);(119.0,0.031);(120.0,0.012);(121.0,0.023);(122.0,0.005);(123.0,0.007);(124.0,0.017);(125.0,0.008);(127.0,0.012);(128.0,0.039);(129.0,0.044);(130.0,0.059);(131.0,0.082);(132.0,0.103);(133.0,0.053);(134.0,0.015);(135.0,0.073);(136.0,0.036);(137.0,0.062);(138.0,0.008);(139.0,0.004);(140.0,0.006);(141.0,0.006);(142.0,0.036);(143.0,0.026);(144.0,0.229);(145.0,0.059);(146.0,0.052);(150.0,0.016);(151.0,0.017);(154.0,0.004);(156.0,0.016);(157.0,0.016);(158.0,0.02);(159.0,0.033);(160.0,0.094);(161.0,0.086);(162.0,0.024);(163.0,0.037);(164.0,0.008);(165.0,0.03);(166.0,0.01);(170.0,0.004);(171.0,0.005);(172.0,0.024);(173.0,0.057);(174.0,0.067);(175.0,0.103);(176.0,0.088);(177.0,0.025);(178.0,0.01);(179.0,0.037);(180.0,0.009);(185.0,0.007);(186.0,0.021);(187.0,0.106);(188.0,0.136);(189.0,0.057);(190.0,0.091);(191.0,0.064);(192.0,0.024);(193.0,0.016);(194.0,0.004);(198.0,0.004);(200.0,0.018);(201.0,0.01);(202.0,0.195);(203.0,0.066);(204.0,0.045);(205.0,0.031);(206.0,0.051);(207.0,0.012);(209.0,0.004);(214.0,0.004);(215.0,0.006);(216.0,0.045);(217.0,0.614);(218.0,1.0);(219.0,0.215);(220.0,0.074);(221.0,0.028);(222.0,0.008);(228.0,0.007);(229.0,0.006);(230.0,0.012);(231.0,0.017);(232.0,0.331);(233.0,0.099);(234.0,0.032);(235.0,0.007);(246.0,0.023);(247.0,0.052);(248.0,0.989);(249.0,0.279);(250.0,0.074);(251.0,0.012);(264.0,0.069);(265.0,0.015);(266.0,0.005);(278.0,0.471);(279.0,0.576);(280.0,0.141);(281.0,0.036);(282.0,0.005)
GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(70.0,0.014);(71.0,0.017);(72.0,0.039);(76.0,0.107);(77.0,0.166);(78.0,0.064);(79.0,0.046);(80.0,0.018);(81.0,0.013);(82.0,0.016);(83.0,0.045);(84.0,0.009);(85.0,0.018);(86.0,0.012);(87.0,0.036);(88.0,0.103);(89.0,0.361);(90.0,0.077);(91.0,0.108);(92.0,0.026);(93.0,0.023);(94.0,0.04);(95.0,0.039);(96.0,0.009);(97.0,0.005);(98.0,0.005);(99.0,0.011);(100.0,0.009);(101.0,0.152);(102.0,0.147);(103.0,0.073);(104.0,0.083);(105.0,0.053);(106.0,0.012);(107.0,0.031);(108.0,0.029);(109.0,0.054);(110.0,0.007);(111.0,0.007);(113.0,0.008);(114.0,0.023);(115.0,0.106);(116.0,0.384);(117.0,0.175);(118.0,0.054);(119.0,0.036);(120.0,0.012);(121.0,0.024);(122.0,0.006);(123.0,0.008);(124.0,0.016);(125.0,0.007);(127.0,0.012);(128.0,0.038);(129.0,0.04);(130.0,0.053);(131.0,0.079);(132.0,0.081);(133.0,0.049);(134.0,0.013);(135.0,0.071);(136.0,0.038);(137.0,0.059);(138.0,0.008);(140.0,0.007);(141.0,0.008);(142.0,0.036);(143.0,0.026);(144.0,0.21);(145.0,0.053);(146.0,0.042);(150.0,0.016);(151.0,0.018);(154.0,0.004);(156.0,0.013);(157.0,0.014);(158.0,0.017);(159.0,0.031);(160.0,0.097);(161.0,0.084);(162.0,0.025);(163.0,0.033);(164.0,0.007);(165.0,0.028);(166.0,0.01);(170.0,0.004);(171.0,0.005);(172.0,0.026);(173.0,0.051);(174.0,0.062);(175.0,0.094);(176.0,0.084);(177.0,0.024);(178.0,0.008);(179.0,0.035);(180.0,0.009);(184.0,0.003);(185.0,0.008);(186.0,0.021);(187.0,0.113);(188.0,0.127);(189.0,0.058);(190.0,0.082);(191.0,0.062);(192.0,0.022);(193.0,0.015);(198.0,0.004);(200.0,0.018);(201.0,0.011);(202.0,0.201);(203.0,0.067);(204.0,0.045);(205.0,0.03);(206.0,0.048);(207.0,0.013);(209.0,0.004);(214.0,0.004);(215.0,0.007);(216.0,0.044);(217.0,0.656);(218.0,0.998);(219.0,0.211);(220.0,0.076);(221.0,0.028);(222.0,0.008);(228.0,0.006);(229.0,0.006);(230.0,0.014);(231.0,0.017);(232.0,0.341);(233.0,0.099);(234.0,0.031);(235.0,0.006);(246.0,0.018);(247.0,0.067);(248.0,1.0);(249.0,0.264);(250.0,0.074);(251.0,0.011);(264.0,0.07);(265.0,0.014);(266.0,0.005);(277.0,0.004);(278.0,0.468);(279.0,0.559);(280.0,0.126);(281.0,0.034);(282.0,0.004)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,1.243066041);(41.00219012,1.031508241);(43.01783932,1.004265021);(77.00219012,1.252200781);(78.01001472,1.227270356);(81.03348852,1.096887217);(92.02566392,1.075981775);(93.03348852,2.045428034);(105.0334885,1.013548102);(107.0491377,1.244680032);(121.0284026,1.388064172);(122.0362272,2.161526489);(123.0440518,1.85278714);(124.0518764,2.464159935);(133.0284026,2.252766062);(134.0362272,3.820550717);(135.0440518,5.960288373);(136.0518764,4.314854488);(137.059701,4.335071782);(146.0362272,2.86437056);(147.0440518,5.010575249);(148.0518764,7.180823943);(149.059701,6.836965183);(150.0675256,5.229651287);(160.0518764,2.392296908);(161.059701,2.804730593);(162.0311413,3.250293067);(163.0389659,4.940881784);(177.0546151,2.739730472);(178.0624397,14.32378466);(179.0658419,1.64099153)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(71.03115062,0.8021829615);(73.04679982,7.683626676);(81.03348852,0.7777538307);(91.01783932,0.947068089);(93.03348852,1.493090378);(103.0178393,0.6986985264);(107.0491377,0.9479779657);(149.059701,1.344110601);(176.0467905,0.6826945182);(177.0546151,2.764168063);(178.0624397,2.8920865);(179.0702643,1.331878992);(191.0522772,0.7697195693);(193.0679264,1.181305776);(194.075751,0.6735236258);(205.0679264,2.172014525);(206.075751,0.8057232466);(207.0835756,1.914606202);(208.0914002,0.6906327101);(209.0992248,1.223990287);(218.075751,0.8055623306);(219.0835756,1.491615392);(220.0914002,1.639660537);(221.0992248,2.624637311);(222.1070494,1.277192586);(233.0992248,0.6668593287);(234.0706651,1.854978973);(235.0784897,7.622850322);(236.0808669,1.435659668);(249.0941389,0.7453152682);(250.1019635,2.22037665)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(77.00219012,0.9232448946);(78.01001472,0.8926745126);(81.03348852,0.8127749132);(91.01783932,0.6855450128);(92.02566392,0.7826323691);(93.03348852,1.489528096);(107.0491377,0.9025205122);(120.020578,0.7047250559);(121.0284026,0.908283108);(122.0362272,1.572220493);(123.0440518,1.347654043);(124.0518764,1.792345719);(125.059701,0.692042609);(132.020578,0.7824942465);(133.0284026,1.440854386);(134.0362272,2.274484851);(135.0440518,4.159429905);(136.0518764,2.622069873);(137.059701,2.653886981);(146.0362272,1.992455181);(147.0440518,3.877087501);(148.0518764,5.524657235);(149.059701,4.885644256);(150.0675256,3.717355816);(160.0518764,1.740075009);(161.059701,2.040065176);(162.0311413,2.364152091);(163.0389659,3.683680492);(177.0546151,1.992786309);(178.0624397,10.6777894);(179.0658419,1.223291356)
LC-MS/MS	LC-ESI-QTOF	positive	low	View Spectrum	(65.0402,1.73798744);(77.0402,1.966189572);(79.0555,3.256900832);(91.0555,14.01161092);(105.0714,3.769899226);(107.0512,3.065211041);(118.0427,3.837447057);(119.0506,12.58945524);(133.0661,4.357747919);(136.0539,3.461369943);(146.0382,4.717394479);(147.0458,18.25617059);(161.0615,11.19285819);(179.0708,13.77975756)
LC-MS/MS	LC-ESI-QFT	positive	Not Available	View Spectrum	(55.0186,7.869909171);(91.0547,1.722824495);(95.0496,0.4893055962);(105.0702,3.492528567);(115.0544,0.6680339877);(119.0493,7.201875183);(123.0443,1.043070612);(133.0648,5.335481981);(136.0518,0.4160562555);(146.0363,1.010840902);(147.0439,29.2997363);(161.0595,17.95487841);(164.0468,0.5127453853);(179.0701,22.98271316)
LC-MS/MS	LC-ESI-QTOF	positive	low	View Spectrum	(55.017,4.636318094);(65.0342,0.2020006141);(77.0373,0.3684491201);(79.052,0.6560979945);(80.0596,0.203616619);(89.0364,0.2714888253);(90.0404,0.3377450267);(91.0539,10.86278502);(94.0388,0.203616619);(95.0473,0.3377450267);(102.0453,0.3829931643);(103.0544,1.974758003);(105.0715,3.005769138);(107.0472,3.50673066);(108.0558,1.01000307);(115.0526,1.103731355);(117.03,0.2714888253);(118.0387,3.909115884);(119.0487,14.74927684);(122.0285,0.2714888253);(123.0414,0.9405148592);(131.0443,0.2714888253);(133.0699,5.130815598);(135.0408,1.182915596);(136.0162,0.2003846092);(136.0506,4.667022188);(137.0542,0.2698728204);(146.0392,6.93750909);(146.5943,0.203616619);(147.0415,16.16004913);(148.049,0.203616619);(149.0564,0.203616619);(150.0622,0.2714888253);(151.0368,0.203616619);(161.0615,11.2183061);(163.0392,0.3393610317);(164.046,0.5041935327);(179.0674,2.826392592)
LC-MS/MS	LC-ESI-QTOF	positive	low	View Spectrum	(65.0417,0.5154639175);(69.5021,0.4467353952);(79.0522,0.4467353952);(91.0542,2.852233677);(92.0609,0.7560137457);(103.0598,0.3436426117);(105.0685,1.718213058);(107.0472,0.6872852234);(108.0537,0.4810996564);(115.0542,0.412371134);(118.0351,0.3436426117);(118.0438,1.305841924);(119.0499,7.422680412);(123.0405,0.3780068729);(123.0485,0.6872852234);(131.0542,0.4810996564);(133.0651,2.817869416);(133.0734,0.618556701);(135.0412,0.5498281787);(136.0546,1.75257732);(146.0308,0.8934707904);(146.0378,2.852233677);(147.0427,14.53608247);(147.0495,5.120274914);(148.0477,2.474226804);(150.0656,0.3436426117);(161.0454,0.3780068729);(161.0601,11.82130584);(162.0627,1.340206186);(163.0384,0.5154639175);(164.0502,0.3436426117);(179.0714,34.36426117)
LC-MS/MS	LC-ESI-QTOF	positive	low	View Spectrum	(55.0232,0.588350657);(65.0381,1.843498725);(77.038,1.529711708);(78.0465,0.8433026084);(79.0445,0.6275740341);(79.055,6.413022161);(80.0735,0.7844675427);(82.0466,0.9021376741);(89.0396,1.333594823);(90.0469,2.902529908);(91.0552,19.61168857);(92.0602,2.294567562);(92.0737,1.019807805);(94.0388,0.9609727398);(94.0453,1.215924691);(103.0528,0.9609727398);(104.058,0.5687389684);(105.0658,1.09825456);(105.0735,0.7452441655);(107.0446,3.137870171);(107.053,4.118454599);(107.0578,1.09825456);(110.036,1.215924691);(115.05,1.333594823);(117.0339,0.5099039027);(117.1978,0.6471857227);(118.0415,9.393998823);(118.0477,2.726024711);(119.0482,7.079819572);(119.2938,0.6471857227);(119.3922,0.5099039027);(119.777,0.5099039027);(123.0353,0.6471857227);(131.0554,1.549323397);(135.04,2.980976662);(136.0369,0.6275740341);(136.0492,2.902529908);(136.0574,1.431653265);(137.0532,0.8433026084);(138.0592,0.6864090998);(145.0223,0.8433026084);(146.0329,1.255148068);(146.041,2.353402628);(147.0424,0.7452441655);(148.0451,0.9021376741);(151.0356,0.5099039027);(151.0738,0.8433026084);(164.0467,1.078642871);(179.0705,0.6275740341)
LC-MS/MS	LC-ESI-QTOF	positive	low	View Spectrum	(79.0527,14.45922499);(91.0529,8.270676692);(108.0562,12.40601504);(135.0403,7.836899942);(147.0482,15.70271833);(163.0353,12.40601504);(179.0687,28.91844997)
LC-MS/MS	LC-ESI-ITFT	positive	low	View Spectrum	(147.0439,4.247247155);(161.0596,3.220135098);(179.0701,92.53261775)
LC-MS/MS	LC-ESI-ITFT	positive	low	View Spectrum	(147.0442,6.570165554);(161.0599,6.752188611);(179.0703,86.67764584)
LC-MS/MS	LC-ESI-ITFT	positive	low	View Spectrum	(147.0441,10.31408145);(161.0597,9.35818138);(179.0702,80.32773717)
LC-MS/MS	LC-ESI-ITFT	positive	low	View Spectrum	(105.0699,0.6100467067);(119.0493,0.8197502621);(123.0441,0.7006005147);(133.0649,2.7356782);(147.0441,23.51062816);(161.0598,23.9633972);(179.0703,47.65989896)
LC-MS/MS	LC-ESI-ITFT	positive	low	View Spectrum	(119.0494,1.426860386);(133.0647,3.712961516);(147.044,24.93881164);(161.0597,17.84616987);(179.0702,52.07519658)
LC-MS/MS	LC-ESI-ITFT	positive	low	View Spectrum	(105.0699,2.156661033);(119.0491,2.953927548);(133.0649,5.070174149);(147.0441,33.9701668);(161.0598,19.10867808);(179.0702,36.74039239)
LC-MS/MS	LC-ESI-ITFT	positive	low	View Spectrum	(91.0543,4.647258319);(95.0492,0.9603438434);(103.0543,0.648064202);(105.07,4.795003526);(115.0543,1.390148081);(119.0492,13.79402975);(123.0441,0.8596084752);(131.0492,0.3693630167);(133.0649,9.187065579);(136.052,0.9905644538);(137.06,0.520466069);(146.0365,1.490883449);(147.0442,33.57845606);(151.0756,0.5171082234);(161.0599,16.51388469);(164.0476,0.4533091568);(179.0705,9.284443101)
LC-MS/MS	LC-ESI-ITFT	positive	low	View Spectrum	(79.0543,0.7387572621);(91.0543,12.21937983);(95.0492,0.6646424558);(103.0545,1.169101298);(105.07,5.812035288);(108.0569,0.3371028283);(115.0544,1.293422909);(118.0413,1.298204509);(119.0493,20.07554929);(123.0443,0.9371936787);(133.0649,8.45386951);(135.0441,0.3705740311);(136.0521,3.889831927);(137.0599,0.8319984699);(146.0365,3.911349129);(147.0442,23.90800201);(161.0599,11.01441653);(164.0472,0.9156764769);(179.0705,2.158892581)
LC-MS/MS	LC-ESI-ITFT	positive	low	View Spectrum	(95.0493,0.5690984047);(105.07,1.35328912);(119.0493,1.483240724);(123.0442,1.241261875);(133.065,5.233912888);(147.0442,44.81089801);(151.0756,0.7483419968);(161.0599,44.55995698)
LC-MS/MS	LC-ESI-ITFT	positive	low	View Spectrum	(79.0543,1.184665796);(91.0543,21.26440732);(95.0491,0.6668041521);(103.0542,1.803350061);(105.0699,5.517747073);(108.057,0.632432804);(115.0544,1.610870512);(118.0413,2.887193236);(119.0492,22.91423203);(123.0441,0.6828441145);(131.0493,0.4949474118);(133.0648,6.347242272);(135.0444,0.9738548613);(136.0519,6.959052267);(137.0593,0.4537017942);(146.0363,6.127265645);(147.0441,13.00382668);(161.0598,5.428381568);(164.0464,0.6163928416);(179.0704,0.4307875622)
LC-MS/MS	LC-ESI-ITFT	positive	low	View Spectrum	(79.0543,0.7387572621);(91.0543,12.21937983);(95.0492,0.6646424558);(103.0545,1.169101298);(105.07,5.812035288);(108.0569,0.3371028283);(115.0544,1.293422909);(118.0413,1.298204509);(119.0493,20.07554929);(123.0443,0.9371936787);(133.0649,8.45386951);(135.0442,0.3705740311);(136.0521,3.889831927);(137.06,0.8319984699);(146.0365,3.911349129);(147.0442,23.90800201);(161.06,11.01441653);(164.0472,0.9156764769);(179.0705,2.158892581)
LC-MS/MS	LC-ESI-ITFT	positive	low	View Spectrum	(79.0543,1.184665796);(91.0543,21.26440732);(95.0491,0.6668041521);(103.0542,1.803350061);(105.0699,5.517747073);(108.057,0.632432804);(115.0544,1.610870512);(118.0414,2.887193236);(119.0492,22.91423203);(123.0441,0.6828441145);(131.0493,0.4949474118);(133.0649,6.347242272);(135.0444,0.9738548613);(136.052,6.959052267);(137.0594,0.4537017942);(146.0363,6.127265645);(147.0442,13.00382668);(161.0599,5.428381568);(164.0464,0.6163928416);(179.0704,0.4307875622)
LC-MS/MS	LC-ESI-ITFT	positive	low	View Spectrum	(65.0386,0.4078700972);(77.0385,0.4848267193);(79.0542,1.472436703);(80.062,0.6669573917);(90.0465,0.6823487161);(91.0542,25.65220737);(94.0412,0.6028268733);(95.0493,0.5617833415);(103.0543,2.049611369);(105.0699,3.881178975);(107.0492,1.551958546);(108.0569,0.8388271811);(115.0542,1.349306108);(118.0414,3.634917785);(119.0492,19.36741657);(122.0362,0.3976092143);(123.0439,0.5002180438);(131.0494,0.3924787728);(133.0648,4.607136444);(135.0441,1.544262884);(136.052,7.96757561);(137.0601,0.4206962009);(146.0363,6.990226509);(147.0441,9.42975143);(161.0599,3.370700049);(163.0394,0.3257830336);(164.0467,0.849088064)
LC-MS/MS	LC-ESI-ITFT	positive	low	View Spectrum	(65.0384,0.9248742496);(77.0385,0.834009411);(79.0542,2.690248256);(80.0621,1.534966737);(89.0387,0.5354535129);(90.0464,1.518740873);(91.0542,32.45172805);(94.0413,0.7820866461);(103.0543,2.297582346);(105.0699,2.586402726);(107.0492,3.663800097);(108.0569,1.246146357);(115.0543,0.9930228785);(118.0413,5.409703067);(119.0491,14.60003245);(122.0362,0.4802855752);(123.0442,0.5419438585);(131.0492,0.5159824761);(133.0649,2.274866137);(135.0442,2.722699984);(136.0519,8.275190654);(137.0598,0.584131105);(146.0363,6.354048353);(147.0442,4.011033588);(161.06,1.388933961);(163.039,0.3537238358);(164.0466,0.4283628103)
LC-MS/MS	LC-ESI-ITFT	positive	low	View Spectrum	(65.0386,2.204373979);(77.0387,1.522895588);(79.0543,5.510934947);(80.0621,2.402559021);(89.0386,1.060463823);(90.0464,2.621605647);(91.0543,34.76930566);(94.0413,1.279510448);(95.0493,0.4728625569);(103.0543,2.08963527);(105.07,1.894927158);(107.0492,6.592260353);(108.0569,1.613295782);(115.0543,0.608462849);(118.0414,6.234136504);(119.0492,9.547651333);(133.0649,1.321233615);(135.0442,3.045791176);(136.052,7.256354091);(146.0364,5.601335141);(147.0441,1.988804284);(163.0385,0.3616007788)
LC-MS/MS	LC-ESI-ITFT	positive	low	View Spectrum	(65.0386,0.5858019379);(77.0386,0.6885255004);(79.0543,2.198839501);(80.0621,1.396485188);(89.0386,0.4025653128);(90.0465,1.116077626);(91.0543,27.76312502);(94.0414,0.7662622505);(95.0492,0.5469335628);(103.0543,2.382076126);(105.0699,3.359338127);(107.0492,2.665260002);(108.0571,1.377051001);(115.0544,1.129959188);(118.0414,4.403231628);(119.0492,16.9660457);(122.0364,0.4525389378);(123.0441,0.5941308754);(131.0492,0.4192231878);(133.0649,3.57311419);(135.0441,2.243260501);(136.052,8.162358755);(137.0598,0.4830783753);(146.0364,6.715899942);(147.0442,6.166190066);(150.0677,0.6107887504);(161.0599,2.296010439);(164.047,0.5358283128)
LC-MS/MS	LC-ESI-ITFT	positive	low	View Spectrum	(65.0386,0.9828727131);(77.0386,1.245620864);(79.0543,3.902296613);(80.0621,2.244712599);(89.0386,0.6844427144);(90.0465,2.014402491);(91.0543,32.43804334);(94.0414,1.115868691);(95.0491,0.5027896717);(103.0543,2.89671727);(105.0699,2.066303361);(107.0492,4.768392371);(108.0571,1.540807059);(115.0542,0.8531205398);(118.0414,6.481121059);(119.0492,11.01920332);(121.0282,0.3373556507);(122.0364,0.38925652);(123.0441,0.3373556507);(131.0491,0.4444011937);(133.0649,1.699753471);(135.0442,3.071882704);(136.052,7.629427793);(137.0596,0.350330868);(146.0363,6.64655508);(147.0441,2.715064227);(150.0677,0.4281821721);(161.0598,0.7525626054);(163.0392,0.4411573894)
LC-MS/MS	LC-ESI-ITFT	positive	low	View Spectrum	(65.0386,2.704804409);(77.0387,2.008317274);(79.0543,6.068904892);(80.0621,2.80961558);(82.0414,0.4767217771);(89.0387,1.460594381);(90.0465,3.479054671);(91.0543,33.81005511);(92.0257,0.4361497109);(94.0414,1.572167563);(95.0493,0.6491530581);(103.0543,2.302464753);(105.07,1.338878182);(107.0492,7.556547317);(108.057,1.477499408);(110.0364,0.5071508267);(115.0544,0.6187240085);(118.0414,7.759407648);(119.0493,6.684247895);(133.0647,0.5206748487);(135.0442,3.225479258);(136.052,5.703756297);(146.0363,5.145890388);(147.0442,1.315211144);(163.0396,0.3685296007)
LC-MS/MS	LC-ESI-ITFT	positive	low	View Spectrum	(65.0386,3.161970316);(77.0386,2.197093077);(79.0542,7.906462219);(80.0621,3.220354608);(82.0413,0.8235257966);(89.0386,1.8560059);(90.0464,4.0008604);(91.0542,30.7285745);(92.0257,0.5438957687);(94.0413,1.862151615);(95.0491,0.6637372092);(103.0543,1.902098762);(105.0699,0.7129029284);(107.0491,9.018836616);(108.057,1.591740159);(110.0363,0.5346771963);(115.0543,0.6668100667);(118.0413,8.247549396);(119.0491,5.466613404);(121.0284,0.3134314599);(122.0363,0.4394186154);(133.0649,0.4824386197);(135.0441,3.094367452);(136.0519,5.186983376);(146.0363,4.394186154);(147.0441,0.983314384)
LC-MS/MS	LC-ESI-ITFT	positive	low	View Spectrum	(65.0385,4.606397775);(66.0463,0.2920723227);(77.0386,3.652294854);(78.0465,0.2837273992);(79.0542,10.4255911);(80.0621,2.906815021);(82.0413,1.137691238);(89.0386,3.31015299);(90.0464,5.226703755);(91.0542,27.81641168);(92.0257,0.6675938804);(93.0335,0.3449235049);(94.0413,1.885952712);(95.0491,0.8567454798);(103.0542,1.426981919);(105.0699,0.4450625869);(107.0491,10.55910987);(108.057,1.015299026);(110.0363,0.7204450626);(115.0542,0.5869262865);(118.0413,8.92906815);(119.0491,3.082058414);(121.0284,0.3588317107);(135.0441,2.742698192);(136.0519,3.296244784);(146.0363,2.792767733);(147.044,0.6314325452)
LC-MS/MS	LC-ESI-ITFT	positive	low	View Spectrum	(65.0386,6.031516901);(66.0464,0.4282449176);(77.0386,4.691447131);(78.0465,0.334415975);(79.0543,12.85215927);(80.0621,2.523757969);(81.0335,0.3103572717);(82.0413,1.479610249);(89.0386,5.078792253);(90.0464,6.091663659);(91.0542,24.05870324);(92.0257,0.8516780946);(93.0334,0.3560688079);(94.0413,1.835679057);(95.0492,1.070612294);(102.0465,0.2429929027);(103.0542,1.121135571);(105.0335,0.4643329725);(107.0492,11.39420185);(108.0571,0.810778299);(110.0362,0.8540839649);(115.0545,0.3584746782);(117.0334,0.3560688079);(118.0413,8.045230362);(119.0492,1.789967521);(121.0285,0.3608805485);(135.0441,2.340911825);(136.052,2.035366294);(146.0364,1.462769157);(147.0442,0.3680981595)
LC-MS/MS	LC-ESI-ITFT	positive	low	View Spectrum	(65.0386,3.688111473);(77.0387,2.769048325);(79.0543,9.11058405);(80.0621,3.065520308);(82.0413,0.927957308);(89.0387,2.591165135);(90.0465,4.494515268);(91.0543,29.64719834);(92.0258,0.6818855618);(94.0414,1.675066706);(95.0492,0.7352505188);(103.0543,1.675066706);(105.07,0.5425437296);(107.0492,9.528609546);(108.057,1.105840498);(110.0362,0.6403794841);(115.0544,0.5573673288);(118.0414,8.455380966);(119.0493,4.349243996);(121.0283,0.3557663801);(122.0362,0.3587310999);(133.065,0.554402609);(135.0442,3.184109102);(136.052,4.740587015);(146.0364,3.471686926);(147.0441,0.7174621998);(163.0389,0.3765194189)
LC-MS/MS	LC-ESI-ITFT	positive	low	View Spectrum	(65.0386,5.75454617);(66.0464,0.5353066205);(77.0386,4.203731402);(78.0464,0.3988559133);(79.0543,11.52483665);(80.0621,2.107113805);(82.0414,1.359258968);(89.0386,4.119761736);(90.0465,5.814899368);(91.0543,26.24052061);(92.0257,0.8528169199);(93.0336,0.3516229762);(94.0413,1.849956703);(95.0494,0.729486473);(102.0465,0.3962318612);(103.0543,1.385499488);(105.0704,0.2676533102);(107.0492,11.23094282);(108.0572,0.9499068462);(110.0363,0.5825395576);(115.054,0.4014799654);(117.0333,0.2755254664);(118.0414,8.019103099);(119.0492,2.561074812);(121.0283,0.3201343515);(122.0361,0.2702773623);(135.0442,2.372143063);(136.052,2.637172321);(146.0364,1.96016689);(147.0439,0.5274344643)
LC-MS/MS	LC-ESI-ITFT	positive	low	View Spectrum	(65.0386,7.955335321);(66.0465,0.448440548);(77.0386,5.910446423);(79.0543,14.36579295);(80.062,2.051615507);(81.0336,0.439471737);(82.0413,1.692863069);(89.0386,6.524809973);(90.0464,6.453059486);(91.0542,22.4220274);(92.0257,0.7264736878);(93.0339,0.233189085);(94.0413,1.692863069);(95.0492,1.246664723);(102.0463,0.3206349918);(103.0543,0.7735599453);(105.0337,0.4305029261);(107.0492,11.3769367);(108.0568,0.3946276822);(110.0361,0.8789434741);(115.0539,0.387901074);(117.0334,0.3340882083);(118.0413,6.376824592);(119.0492,1.520213458);(121.0285,0.3228771946);(135.0441,1.867754882);(136.0519,1.271328954);(146.0361,1.060561896);(147.0442,0.5201910357)
LC-MS/MS	LC-ESI-QTOF	negative	low	View Spectrum	(134.0375,4.461104513);(162.0311,74.2280285);(177.0552,21.31086698)
LC-MS/MS	QqQ	negative	Not Available	View Spectrum	(77.0,18.18181818);(89.0,18.18181818);(105.0,18.18181818);(133.0,18.18181818);(149.0,18.18181818);(177.0,9.090909091)
LC-MS/MS	LC-ESI-QFT	negative	Not Available	View Spectrum	(134.0361,1.165644172);(162.0314,87.64241893);(177.0551,11.1919369)
LC-MS/MS	LC-ESI-QTOF	negative	low	View Spectrum	(106.0408,0.8269811592);(120.0246,2.107004171);(133.0337,1.984754782);(134.0377,15.6551129);(161.0277,6.069322595);(162.0337,71.91140515);(177.0519,1.445419243)
LC-MS/MS	Orbitrap	negative	low	View Spectrum	(162.0325,9.99);(177.0559,90.01)
LC-MS/MS	Orbitrap	negative	low	View Spectrum	(162.0325,11.22);(177.0559,88.78)
LC-MS/MS	Orbitrap	negative	low	View Spectrum	(162.0325,12.47);(177.0559,87.53)
LC-MS/MS	Orbitrap	negative	low	View Spectrum	(162.0325,17.6);(177.0559,82.4)
LC-MS/MS	Orbitrap	negative	low	View Spectrum	(162.0325,26.72);(177.0559,73.28)
LC-MS/MS	Orbitrap	negative	low	View Spectrum	(162.0325,44.07);(177.0559,55.93)
LC-MS/MS	Orbitrap	negative	low	View Spectrum	(162.0325,72.93);(177.0559,27.07)
LC-MS/MS	Orbitrap	negative	low	View Spectrum	(162.0325,89.87);(177.0559,10.13)
LC-MS/MS	Orbitrap	negative	low	View Spectrum	(134.0376,3.260326033);(162.0325,94.62946295);(177.0559,2.110211021)
LC-MS/MS	Orbitrap	negative	low	View Spectrum	(106.0426,1.13);(120.0219,1.17);(133.0298,0.94);(134.0376,9.07);(161.0248,1.91);(162.0325,85.78)
LC-MS/MS	Orbitrap	negative	low	View Spectrum	(106.0426,2.560256026);(119.0141,1.04010401);(120.0219,2.400240024);(121.0297,0.7200720072);(123.0454,1.280128013);(133.0298,3.04030403);(134.0376,21.33213321);(161.0247,3.840384038);(162.0324,63.78637864)
LC-MS/MS	n/a	negative	low	View Spectrum	(162.0325,98.94);(162.0386,1.06)
LC-MS/MS	n/a	negative	low	View Spectrum	(106.0,13.02);(117.1,0.88);(120.0,10.87);(133.0,14.75);(134.0,59.75);(145.1,0.72)
LC-MS/MS	n/a	negative	low	View Spectrum	(92.0,10.72);(105.1,37.37);(106.1,48.27);(123.1,3.64)
LC-MS/MS	Orbitrap	negative	low	View Spectrum	(106.0426,0.98);(120.0219,1.05);(134.0376,7.92);(161.0249,3.76);(162.0324,86.29)
LC-MS/MS	Orbitrap	negative	low	View Spectrum	(106.0426,1.85);(120.0219,1.91);(133.0298,1.95);(134.0376,15.22);(161.0248,5.31);(162.0324,73.75)
LC-MS/MS	Orbitrap	negative	low	View Spectrum	(105.0347,0.66);(106.0425,3.12);(117.0348,0.65);(119.014,1.21);(120.0219,2.81);(121.0297,0.74);(123.0453,1.33);(133.0298,4.69);(134.0375,24.94);(161.0247,7.33);(162.0324,52.53)
LC-MS/MS	Orbitrap	negative	low	View Spectrum	(89.0398,0.51);(92.0269,0.33);(93.0347,0.81);(105.0347,2.34);(106.0425,3.92);(117.0348,1.5);(118.0421,0.37);(119.014,2.77);(120.0219,2.9);(121.0297,1.6);(123.0453,4.16);(132.0219,0.32);(133.0297,9.06);(134.0335,1.39);(134.0375,27.05);(145.0297,0.94);(161.0246,8.5);(162.0324,31.52)
LC-MS/MS	n/a	negative	low	View Spectrum	(106.0426,17.12);(117.0348,2.16);(118.0426,0.57);(120.0219,15.02);(133.0297,13.69);(134.0375,50.79);(145.0297,0.64)
LC-MS/MS	QTOF	positive	low	View Spectrum	(55.02,0.9499050095);(147.04,4.269573043);(161.05,3.829617038);(178.05,0.9299070093);(179.07,90.0209979)
LC-MS/MS	QTOF	positive	low	View Spectrum	(55.02,1.78);(119.04,1.12);(133.06,0.96);(147.04,7.75);(161.05,6.19);(179.07,82.2)
LC-MS/MS	QTOF	positive	low	View Spectrum	(55.02,3.079384123);(91.05,0.8398320336);(105.07,0.8598280344);(119.04,2.019596081);(133.06,1.819636073);(147.04,14.22715457);(161.05,10.14797041);(179.06,67.00659868)
LC-MS/MS	QTOF	positive	low	View Spectrum	(55.02,5.069493051);(91.05,1.309869013);(105.07,1.499850015);(115.05,0.6499350065);(119.04,3.499650035);(123.04,0.6699330067);(133.06,3.059694031);(146.03,0.6599340066);(147.04,21.41785821);(161.05,14.16858314);(179.06,47.99520048)
LC-MS/MS	QTOF	positive	low	View Spectrum	(55.02,10.40208042);(57.03,0.2200440088);(65.04,0.75015003);(77.04,0.7101420284);(79.05,1.140228046);(80.06,0.350070014);(89.03,0.1900380076);(90.04,0.400080016);(91.05,12.27245449);(94.04,0.3300660132);(95.04,0.6601320264);(103.05,1.470294059);(105.07,4.200840168);(107.05,0.900180036);(108.05,0.6101220244);(115.05,1.590318064);(118.04,2.310462092);(119.04,17.4734947);(122.03,0.3600720144);(123.04,0.9801960392);(131.04,0.50010002);(133.06,5.131026205);(135.04,0.7201440288);(136.05,3.270654131);(137.06,0.6601320264);(146.03,4.800960192);(147.04,16.11322264);(148.05,0.200040008);(150.06,0.3700740148);(151.04,0.2400480096);(151.07,0.2600520104);(161.05,7.75155031);(163.03,0.2900580116);(164.04,0.8201640328);(179.06,1.550310062)
LC-MS/MS	QTOF	positive	low	View Spectrum	(55.02,10.51894811);(57.03,0.2399760024);(65.04,1.149885011);(77.04,0.9499050095);(79.05,1.369863014);(80.06,0.6099390061);(89.03,0.3299670033);(90.04,0.6699330067);(91.05,16.43835616);(94.04,0.4799520048);(95.04,0.4699530047);(103.05,1.689831017);(105.07,4.219578042);(107.05,1.219878012);(108.05,0.8399160084);(115.05,1.659834017);(118.04,3.379662034);(119.04,17.43825617);(122.03,0.4299570043);(123.04,0.7599240076);(131.04,0.5499450055);(133.06,4.229577042);(135.04,1.02989701);(136.05,4.389561044);(137.05,0.6799320068);(146.03,5.99940006);(147.04,10.3689631);(148.05,0.2299770023);(149.06,0.1899810019);(150.06,0.3799620038);(151.07,0.199980002);(161.05,5.059494051);(163.03,0.3599640036);(164.04,0.7799220078);(179.06,0.6899310069)
LC-MS/MS	QTOF	positive	low	View Spectrum	(55.02,9.440944094);(57.03,0.2300230023);(65.04,1.930193019);(77.04,1.560156016);(79.05,2.250225023);(80.06,1.090109011);(89.03,0.4900490049);(90.04,1.330133013);(91.05,21.64216422);(92.02,0.2600260026);(93.03,0.2200220022);(94.04,0.7700770077);(95.05,0.5500550055);(103.05,2.120212021);(105.07,3.110311031);(107.05,2.330233023);(108.05,1.100110011);(115.05,1.370137014);(117.03,0.2700270027);(118.04,4.620462046);(119.04,14.63146315);(121.02,0.2400240024);(122.03,0.5800580058);(123.04,0.7200720072);(131.04,0.4800480048);(133.06,2.890289029);(135.04,1.830183018);(136.05,5.640564056);(137.05,0.4700470047);(146.03,6.390639064);(147.04,5.420542054);(150.06,0.400040004);(161.05,2.480248025);(163.03,0.3800380038);(164.04,0.500050005);(179.06,0.2600260026)
LC-MS/MS	QTOF	positive	low	View Spectrum	(55.02,8.51);(57.03,0.28);(65.04,3.32);(77.04,1.84);(79.05,2.66);(80.06,1.44);(82.04,0.28);(89.03,0.74);(90.04,1.78);(91.05,25.62);(92.02,0.29);(93.03,0.26);(94.04,0.96);(95.05,0.42);(103.05,2.16);(105.07,2.36);(107.04,3.34);(108.05,1.2);(110.03,0.3);(115.05,1.04);(118.04,5.44);(119.04,11.64);(121.02,0.3);(122.03,0.55);(123.04,0.52);(131.04,0.36);(133.06,2.08);(135.04,2.03);(136.05,5.66);(137.05,0.35);(146.03,6.14);(147.04,3.51);(150.06,0.34);(161.05,1.49);(163.03,0.47);(164.04,0.32)
LC-MS/MS	QTOF	positive	low	View Spectrum	(55.02,7.580758076);(65.04,4.340434043);(66.04,0.3200320032);(77.04,2.230223022);(79.05,4.00040004);(80.06,1.640164016);(82.04,0.400040004);(89.03,0.9400940094);(90.04,2.190219022);(91.05,26.27262726);(92.02,0.400040004);(93.03,0.3200320032);(94.04,1.090109011);(95.04,0.400040004);(102.04,0.2900290029);(103.05,2.02020202);(105.07,1.680168017);(107.05,4.120412041);(108.05,1.270127013);(110.03,0.4400440044);(115.05,1.110111011);(117.03,0.2800280028);(118.04,6.600660066);(119.04,9.130913091);(121.02,0.3500350035);(122.03,0.5800580058);(123.04,0.3500350035);(131.04,0.3900390039);(133.06,1.320132013);(135.04,2.220222022);(136.05,5.400540054);(137.05,0.300030003);(146.03,5.660566057);(147.04,2.330233023);(150.06,0.2800280028);(161.05,0.9700970097);(163.03,0.4900490049);(164.04,0.2900290029)
LC-MS/MS	QTOF	positive	low	View Spectrum	(55.02,8.350835084);(65.04,9.100910091);(77.04,4.590459046);(79.05,7.720772077);(91.05,34.90349035);(107.05,7.99079908);(118.04,9.700970097);(119.04,6.940694069);(136.05,5.110511051);(146.03,5.590559056)
LC-MS/MS	QTOF	positive	low	View Spectrum	(39.02,0.5099490051);(41.04,0.4399560044);(51.02,0.5799420058);(55.02,5.059494051);(63.02,0.4599540046);(65.04,11.85881412);(66.04,0.6699330067);(67.05,0.2199780022);(77.04,5.369463054);(78.04,0.3099690031);(79.05,9.319068093);(80.06,1.899810019);(81.03,0.3299670033);(82.04,1.02989701);(89.03,3.509649035);(90.04,4.309569043);(91.05,21.26787321);(92.02,0.6899310069);(93.03,0.4499550045);(94.04,1.469853015);(95.05,0.2499750025);(102.04,0.3599640036);(103.05,1.199880012);(105.03,0.2199780022);(105.07,0.4199580042);(107.05,7.349265073);(108.05,0.8299170083);(110.03,0.7499250075);(115.05,0.5199480052);(117.03,0.3699630037);(118.04,7.189281072);(119.04,2.439756024);(121.02,0.3799620038);(122.03,0.3299670033);(131.04,0.2299770023);(135.04,1.909809019);(136.05,2.359764024);(146.03,2.259774023);(147.04,0.5599440056);(163.03,0.3199680032)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(147.0444,4.97);(161.0601,4.0);(179.0707,91.03)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(55.0181,1.04);(147.0444,11.14);(161.0601,8.24);(179.0707,79.58)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(55.0181,1.91);(119.0494,1.53);(133.0651,1.98);(147.0444,20.12);(161.0601,13.97);(179.0707,60.49)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(55.0178,2.640264026);(91.0542,0.4500450045);(95.0492,0.4500450045);(105.07,1.410141014);(119.0494,3.540354035);(123.0443,0.8200820082);(133.0651,3.540354035);(147.0444,27.69276928);(151.0757,0.5400540054);(161.0601,17.92179218);(179.0707,40.99409941)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(55.0178,4.78);(91.0543,1.06);(95.0492,0.58);(105.07,2.43);(115.0545,0.61);(119.0494,6.72);(123.0444,0.98);(133.0651,5.16);(136.0523,0.33);(137.0601,0.47);(146.0366,0.57);(147.0444,31.91);(151.0758,0.57);(161.0601,19.18);(164.0471,0.55);(179.0707,24.1)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(55.0178,4.390878176);(91.0542,2.370474095);(95.0492,0.650130026);(103.0543,0.4300860172);(105.07,3.50070014);(115.0544,0.900180036);(119.0494,10.96219244);(123.0443,1.180236047);(131.0495,0.3700740148);(133.0651,6.451290258);(136.0522,0.7201440288);(137.06,0.6301260252);(143.0607,0.3600720144);(146.0366,1.300260052);(147.0444,32.6165233);(151.0757,0.5401080216);(161.06,18.28365673);(164.0471,0.7701540308);(179.0707,13.57271454)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(55.0178,5.700570057);(91.0543,4.510451045);(95.0492,0.6600660066);(103.0544,0.7200720072);(105.07,4.350435044);(115.0545,1.160116012);(118.0415,0.5700570057);(119.0494,15.43154315);(123.0443,1.160116012);(131.0494,0.4500450045);(133.0651,7.02070207);(136.0522,1.460146015);(137.0601,0.7100710071);(143.0608,0.3600360036);(146.0367,2.280228023);(147.0444,29.28292829);(151.0758,0.4600460046);(161.0601,15.66156616);(164.0472,1.02010201);(179.0707,7.03070307)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(55.0178,3.87);(65.0385,0.25);(79.0542,0.59);(91.0542,12.18);(95.0492,0.75);(103.0543,1.48);(105.0448,0.24);(105.07,4.62);(107.0493,0.47);(108.0571,0.43);(115.0544,1.36);(118.0416,1.92);(119.0494,21.72);(122.0365,0.24);(123.0443,1.06);(131.0495,0.58);(133.0651,6.53);(135.0444,0.55);(136.0522,3.87);(137.0601,0.73);(143.0607,0.32);(146.0366,5.1);(147.0444,18.46);(150.0679,0.33);(151.0757,0.28);(161.0601,9.03);(163.0394,0.24);(164.0472,1.2);(179.0707,1.6)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(55.0178,3.59);(65.0385,1.57);(77.0385,0.38);(79.0542,1.75);(80.062,0.97);(89.0385,0.34);(90.0464,0.84);(91.0542,25.58);(94.0413,0.71);(95.0492,0.66);(103.0543,2.19);(105.0449,0.7);(105.07,2.84);(107.0493,2.08);(108.0571,1.3);(115.0545,1.18);(118.0416,4.96);(119.0494,17.14);(122.0365,0.61);(123.0443,0.62);(131.0494,0.48);(133.0651,3.23);(135.0444,1.85);(136.0522,6.77);(137.06,0.48);(146.0366,7.23);(147.0444,5.89);(150.0679,0.4);(161.0601,2.56);(163.0393,0.44);(164.0472,0.66)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(55.0178,2.579484103);(65.0385,5.168966207);(77.0385,0.7898420316);(79.0542,4.469106179);(80.062,2.069586083);(82.0413,0.399920016);(89.0386,1.119776045);(90.0464,2.469506099);(91.0542,30.86382723);(92.0257,0.3799240152);(94.0413,1.369726055);(95.0492,0.6098780244);(103.0543,2.00959808);(105.0449,1.459708058);(105.07,1.149770046);(107.0493,5.25894821);(108.0571,1.559688062);(110.0364,0.399920016);(115.0544,0.8698260348);(118.0415,7.4885023);(119.0494,8.448310338);(121.0286,0.3399320136);(122.0365,0.6098780244);(131.0495,0.349930014);(133.0651,1.089782044);(135.0444,2.689462108);(136.0522,5.808838232);(146.0366,5.578884223);(147.0444,1.619676065);(161.0601,0.49990002);(163.0394,0.4799040192)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(51.0229,0.24995001);(55.0178,1.609678064);(63.0229,0.4399120176);(65.0385,12.03759248);(66.0463,0.6298740252);(77.0385,1.819636073);(78.0464,0.3099380124);(79.0542,9.898020396);(80.062,2.00959808);(81.0335,0.2899420116);(82.0413,1.069786043);(89.0386,3.709258148);(90.0464,4.729054189);(91.0542,23.41531694);(92.0257,0.699860028);(93.0335,0.3199360128);(94.0413,1.589682064);(95.0492,0.8198360328);(102.0465,0.3099380124);(103.0543,1.109778044);(105.0449,3.299340132);(105.07,0.24995001);(107.0493,8.608278344);(108.0571,0.8798240352);(110.0364,0.699860028);(115.0544,0.4299140172);(117.0337,0.3099380124);(118.0415,7.848430314);(119.0494,2.459508098);(121.0287,0.3699260148);(122.0365,0.2899420116);(135.0444,2.029594081);(136.0522,2.4895021);(146.0366,2.179564087);(147.0444,0.5398920216);(163.0394,0.24995001)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(50.0151,0.44);(51.0229,0.73);(53.0386,0.21);(55.0178,1.41);(63.0229,1.2);(64.0307,0.26);(65.0385,16.34);(66.0464,0.93);(68.0256,0.2);(75.0229,0.28);(77.0386,3.78);(78.0464,0.44);(79.0542,13.27);(80.062,1.15);(81.0335,0.55);(82.0413,1.6);(89.0386,7.95);(90.0464,4.88);(91.0542,13.76);(92.0257,0.75);(93.0335,0.27);(94.0414,1.16);(95.0492,1.41);(102.0465,0.32);(103.0544,0.53);(105.0338,0.34);(105.0449,6.72);(107.0493,8.04);(108.0571,0.32);(110.0364,0.71);(115.0544,0.25);(117.0337,0.47);(118.0416,5.79);(119.0494,0.78);(121.0287,0.25);(135.0444,1.0);(136.0522,0.73);(146.0365,0.55);(147.0446,0.23)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(50.0151,1.559844016);(51.0229,2.289771023);(53.0022,0.1699830017);(53.0385,0.6299370063);(55.0178,1.119888011);(62.0151,0.5599440056);(63.0229,3.519648035);(64.0307,0.899910009);(65.037,0.2199780022);(65.0385,16.28837116);(66.0464,0.9699030097);(68.0257,0.1699830017);(75.0229,0.6799320068);(77.0134,0.2499750025);(77.0385,7.789221078);(78.0464,0.5099490051);(79.0542,11.74882512);(80.062,0.2899710029);(81.0335,1.03989601);(82.0413,1.549845015);(89.0386,14.14858514);(90.0464,2.859714029);(91.0542,5.249475052);(92.0257,0.5099490051);(94.0414,0.5899410059);(95.0492,2.629737026);(102.0465,0.2899710029);(103.0542,0.1699830017);(105.0338,0.4499550045);(105.0449,13.15868413);(107.0493,4.329567043);(110.0363,0.3199680032);(117.0338,0.5199480052);(118.0415,2.309769023);(135.0443,0.2099790021)
LC-MS/MS	n/a	positive	low	View Spectrum	(95.0492,0.500050005);(105.0701,0.6500650065);(119.0494,0.9400940094);(123.0443,1.220122012);(133.0652,3.470347035);(147.0445,48.45484548);(151.0758,0.9200920092);(161.0601,43.84438444)
LC-MS/MS	n/a	positive	low	View Spectrum	(103.1,6.93);(105.1,75.92);(115.1,5.41);(118.2,11.74)
LC-MS/MS	n/a	positive	low	View Spectrum	(91.1,2.5);(119.0,97.5)
LC-MS/MS	n/a	positive	low	View Spectrum	(91.1,100.0)
LC-MS/MS	n/a	positive	low	View Spectrum	(105.1,8.64);(115.1,5.21);(131.1,0.79);(133.0,68.42);(143.1,1.51);(146.0,15.42)
LC-MS/MS	n/a	positive	low	View Spectrum	(118.1,100.0)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(105.07,1.86);(133.0651,7.43);(146.0366,2.06);(161.0601,88.65)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(105.07,3.25);(115.0545,1.24);(133.0651,11.26);(146.0366,4.92);(161.0601,79.34)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(103.0543,0.88);(105.07,4.85);(115.0544,1.88);(118.0415,0.68);(133.0651,14.68);(146.0366,10.19);(161.0601,66.84)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(91.0543,0.57);(103.0543,1.71);(105.07,6.23);(115.0544,2.4);(118.0415,1.52);(131.0495,0.75);(133.0651,16.92);(143.0607,0.54);(146.0366,17.52);(161.0601,51.83)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(79.0542,0.56);(91.0543,0.74);(102.0465,0.45);(103.0544,2.65);(105.07,7.0);(115.0545,2.88);(118.0415,3.02);(131.0495,0.95);(133.0651,17.93);(143.0608,0.51);(146.0366,25.74);(161.0601,37.55)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(79.0542,0.95);(90.0464,0.34);(91.0542,0.9);(102.0465,0.66);(103.0543,3.74);(105.07,7.26);(115.0544,3.2);(118.0415,5.55);(131.0495,1.14);(133.0651,17.23);(143.0607,0.47);(146.0366,33.1);(161.0601,25.45)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(79.0542,1.76);(90.0464,1.38);(91.0542,1.03);(102.0465,0.97);(103.0543,6.07);(105.0448,0.71);(105.07,6.52);(115.0544,3.36);(118.0415,13.32);(131.0495,1.19);(133.0651,12.5);(146.0366,41.18);(161.0601,10.0)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(77.0385,1.05);(79.0542,2.24);(89.0385,0.79);(90.0464,5.5);(91.0542,0.89);(92.0257,0.82);(95.0492,0.4);(102.0465,1.16);(103.0543,6.65);(105.0448,2.09);(105.07,3.33);(115.0545,2.66);(118.0415,31.37);(131.0495,0.81);(133.0651,5.09);(146.0366,33.32);(161.0601,1.85)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(77.0385,1.75);(79.0542,1.96);(89.0386,3.91);(90.0464,12.13);(91.0543,0.61);(92.0257,1.67);(95.0492,0.69);(102.0465,1.15);(103.0543,4.89);(105.0448,3.39);(105.07,1.41);(115.0545,1.96);(117.0338,0.45);(118.0415,44.84);(131.0495,0.46);(133.0651,1.5);(146.0366,17.23)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(77.0385,2.5);(79.0542,1.19);(89.0386,17.22);(90.0464,19.53);(92.0257,2.33);(95.0492,0.86);(102.0465,1.04);(103.0543,2.26);(105.0448,4.28);(115.0545,1.1);(117.0338,1.7);(118.0415,41.61);(146.0366,4.39)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(50.0151,0.42);(51.0229,0.52);(63.0229,1.64);(64.0307,1.23);(75.0229,0.43);(77.0385,2.56);(79.0542,0.51);(89.0386,38.3);(90.0464,18.28);(92.0257,1.98);(95.0492,0.75);(102.0465,0.81);(103.0543,0.83);(105.0448,3.74);(115.0545,0.57);(117.0337,2.88);(118.0415,23.79);(146.0365,0.75)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(43.01838972,2.93055089);(51.0234751,0.0494813871);(55.01838972,1.83343321);(57.03403978,0.119114921);(67.01838972,0.2024398459);(69.03403978,0.2016881364);(79.01838972,0.1395390051);(81.03403978,0.1263498497);(91.01838972,0.0166133723);(99.04460446,0.0581750193);(105.0340398,0.0570635836);(107.0496898,0.0536521639);(109.0289544,0.0350196461);(111.0446045,0.0475308529);(113.0602545,0.0573324741);(117.0340398,0.0207418128);(119.0133043,0.0223781302);(119.0496898,0.0871639866);(121.0289544,0.0777587181);(123.0446045,0.1395999202);(125.0602545,0.848480597);(131.0496898,0.2241473334);(133.0289544,0.0662334368);(135.0446045,0.1105279889);(137.0602545,4.488053344);(147.0446045,1.412033358);(149.0602545,6.291333977);(153.0551691,0.0327807372);(161.0602545,18.93975414);(163.0395191,0.4629903851);(179.0708192,60.84803777)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(43.01838972,1.976683234);(47.04968984,0.3970294321);(51.0234751,0.2199167549);(55.01838972,7.427964008);(57.03403978,0.4511627884);(59.04968984,0.3623553623);(67.01838972,0.3650436543);(69.03403978,0.3739956224);(75.0234751,0.216841055);(79.01838972,1.076425787);(81.03403978,0.632895045);(91.01838972,0.7025802786);(93.03403978,0.5809751749);(95.04968984,0.2754797416);(105.0340398,0.8423986515);(107.0496898,0.601620375);(113.0602545,0.2603328707);(117.0340398,0.3035634563);(119.0496898,1.15706855);(121.0289544,0.4577494696);(123.0446045,0.4508842927);(125.0602545,1.513470282);(131.0496898,1.681552366);(133.0289544,0.2188039712);(135.0446045,1.035524233);(137.0602545,4.503957013);(147.0446045,4.156341156);(149.0602545,8.979199873);(161.0602545,22.85186541);(163.0395191,1.051257558);(179.0708192,34.87506253)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(43.01838972,6.589948687);(51.0234751,8.855874475);(55.01838972,10.56470942);(57.03403978,0.5820614588);(67.01838972,1.704824753);(69.03403978,0.51308107);(75.0234751,0.88457291);(77.03912516,3.21666014);(79.01838972,5.394098406);(81.03403978,1.779257213);(91.01838972,2.294166273);(93.03403978,0.9860770308);(103.0183897,0.9208000793);(105.0340398,3.732114732);(107.0496898,6.823835005);(109.0289544,1.978055333);(111.0446045,0.6211325794);(115.0183897,0.831779947);(117.0340398,1.391378895);(119.0133043,0.6155077893);(119.0496898,4.604445263);(123.0446045,0.7881126773);(125.0602545,0.7626650334);(131.0496898,4.486121258);(133.0289544,4.790154873);(137.0602545,8.568712153);(145.0289544,0.8009606279);(147.0446045,1.565039441);(149.0602545,6.495292607);(161.0602545,5.609060075);(163.0395191,1.249499794)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(15.0234751,0.0623917684);(17.00273965,0.0620647094);(29.00273965,1.668340355);(31.01838972,0.2766392692);(41.00273965,0.4308689131);(53.00273965,0.0242497448);(55.01838972,0.2761909595);(57.03403978,0.1351053113);(59.04968984,0.0371284696);(71.01330434,0.0430011631);(91.01838972,0.0333883335);(97.0289544,0.188367348);(99.04460446,0.0615937479);(103.0183897,0.0205476165);(105.0340398,0.0716584069);(111.0446045,0.0214864151);(117.0340398,0.0214167949);(119.0133043,0.0187271747);(121.0289544,0.1540228242);(123.0446045,0.1892332807);(129.0340398,0.0249689024);(131.0133043,0.0234750534);(133.0289544,0.0354576248);(135.0446045,0.3102866347);(145.0289544,0.4294239951);(147.0446045,1.019806363);(149.023869,0.0248032807);(151.0395191,0.1596599483);(159.0446045,5.573739309);(161.023869,1.03412383);(177.0551691,87.56783245)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(15.0234751,0.1514238955);(17.00273965,0.6675656176);(29.00273965,0.8784973056);(31.01838972,0.2749082575);(41.00273965,2.675543029);(55.01838972,0.508110741);(67.01838972,0.2308391944);(79.01838972,0.1303043228);(89.00273965,0.2493297443);(91.01838972,0.2957036514);(97.0289544,0.1149527389);(103.0183897,1.346055608);(105.0340398,1.003093411);(107.0133043,0.1284513294);(111.0446045,0.1274104047);(116.9976543,0.1562185074);(117.0340398,0.6494969229);(119.0133043,0.8762822501);(121.0289544,0.8591115321);(123.0446045,0.3589638939);(129.0340398,0.3944700524);(131.0133043,1.847814074);(133.0289544,0.8934875863);(135.0446045,3.632856335);(145.0289544,2.457116104);(147.0446045,6.446405294);(149.023869,0.2740638036);(151.0395191,0.3823980463);(159.0446045,8.606030386);(161.023869,10.19697129);(177.0551691,53.18612467)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(29.00273965,2.339116061);(31.01838972,0.529401429);(41.00273965,12.52305578);(53.00273965,1.361008743);(55.01838972,4.267580751);(57.03403978,0.4323720794);(71.01330434,0.5110618703);(75.0234751,0.9390732201);(77.00273965,1.177016907);(79.01838972,2.392791766);(89.00273965,1.225148859);(91.01838972,1.857872996);(103.0183897,4.461201794);(105.0340398,7.27397135);(107.0133043,3.264899021);(115.0183897,0.6447370644);(116.9976543,1.361195071);(117.0340398,3.183680004);(119.0133043,3.404507321);(121.0289544,1.717230263);(123.0446045,0.7531601602);(129.0340398,3.02731298);(131.0133043,8.792390783);(133.0289544,1.374326577);(135.0446045,3.811493956);(143.0133043,0.610081625);(145.0289544,3.596022229);(147.0446045,4.652270854);(159.0446045,4.829532703);(161.023869,12.17698388);(177.0551691,1.509501899)

Food Sources

No food source information available

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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Showing entry for Ferulaldehyde