PhytoHub: Showing entry for Dimethylamine

Dimethylamine

Identification

PhytoHub ID

PHUB002412

Name

Dimethylamine

Systematic Name

Not Available

Synonyms

di-methylamine
DMA
N-Methylmethanamine
N,N-Dimethylamine

CAS Number

Not Available

Average Mass

45.085

Monoisotopic Mass

45.057849229

Chemical Formula

C₂H₇N

IUPAC Name

dimethylamine

InChI Key

ROSDSFDQCJNGOL-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C2H7N/c1-3-2/h3H,1-2H3

SMILES

CNC

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): Not Available
LogS (ALOGPS): Not Available
LogP (ALOGPS): Not Available
Hydrogen Acceptors: 1
Hydrogen Donors: 1
Rotatable Bond Count: 0
Polar Surface Area: 12.03
Refractivity: 14.6934
Polarizability: 5.7548177246013354
Formal Charge: 0
Physiological Charge: 1
pKa (strongest basic): 10.522579829086101
pKa (strongest acidic): Not Available
Number of Rings: 0
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: No
Veber's Rule: Yes
MDDR-like Rule: No

External Links

No external links

Taxonomy as Metabolite

Family: N-containing compound metabolites
Class: Amine metabolites
Sub-class: Not Available

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

GC-MS	EI-B	positive	Not Available	View Spectrum	(15.0,3.57);(29.0,2.34);(30.0,6.84);(31.0,1.95);(38.0,1.27);(39.0,1.84);(40.0,4.81);(41.0,4.04);(42.0,14.42);(43.0,12.26);(44.0,99.99);(45.0,57.57);(46.0,1.86)
GC-MS	EI-B	positive	Not Available	View Spectrum	(15.0,3.57);(29.0,2.34);(30.0,6.84);(31.0,1.95);(38.0,1.27);(39.0,1.84);(40.0,4.81);(41.0,4.04);(42.0,14.42);(43.0,12.26);(44.0,99.99);(45.0,57.57);(46.0,1.86)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.02599842,4.805213545);(30.03382302,14.1424833);(43.04164762,2.616240255);(44.04947222,13.49251423);(45.05729682,58.59211163);(46.05990849,1.588693334)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(29.02599842,4.805213545);(30.03382302,14.1424833);(43.04164762,2.616240255);(44.04947222,13.49251423);(45.05729682,58.59211163);(46.05990849,1.588693334)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(29.02599842,4.805213545);(30.03382302,14.1424833);(43.04164762,2.616240255);(44.04947222,13.49251423);(45.05729682,58.59211163);(46.05990849,1.588693334)
LC-MS/MS	EI-B (HITACHI M-80B)	Positive	Not Available	View Spectrum	(15.0,0.036036036);(29.0,0.023023023);(30.0,0.0680680681);(31.0,0.02002002);(38.0,0.013013013);(39.0,0.018018018);(40.0,0.048048048);(41.0,0.04004004);(42.0,0.1441441441);(43.0,0.1231231231);(44.0,1.0);(45.0,0.5765765766);(46.0,0.019019019)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Positive	Not Available	View Spectrum	(11.4,0.002002002);(14.1,0.001001001);(16.6,0.001001001);(18.1,0.002002002);(19.4,0.003003003);(22.4,0.001001001);(24.7,0.002002002);(37.1,0.001001001);(39.0,0.001001001);(41.3,0.001001001);(42.7,0.001001001);(44.8,0.001001001);(46.0,1.0);(53.4,0.001001001);(55.7,0.001001001);(62.0,0.001001001);(64.2,0.001001001);(75.5,0.001001001);(79.1,0.001001001);(82.8,0.001001001);(88.8,0.001001001);(133.6,0.001001001);(236.9,0.001001001);(255.3,0.001001001);(302.1,0.003003003)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Positive	Not Available	View Spectrum	(15.6,0.015015015);(17.2,0.005005005);(20.0,0.009009009);(25.1,0.013013013);(28.4,0.003003003);(29.3,0.005005005);(30.3,0.015015015);(31.1,0.036036036);(44.1,0.009009009);(44.8,0.003003003);(46.2,1.0);(56.9,0.002002002);(88.9,0.003003003);(119.1,0.002002002);(122.7,0.002002002);(136.1,0.011011011);(182.8,0.006006006);(198.4,0.004004004);(223.4,0.008008008);(387.5,0.002002002);(399.7,0.001001001);(503.1,0.002002002)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Positive	Not Available	View Spectrum	(11.6,0.032032032);(13.6,0.048048048);(18.3,0.1241241241);(20.7,0.038038038);(21.2,0.0640640641);(28.6,0.0590590591);(29.9,0.3973973974);(31.1,0.1341341341);(40.9,0.0910910911);(44.9,0.0750750751);(46.0,1.0);(50.5,0.0540540541);(54.6,0.048048048);(61.4,0.0590590591);(67.7,0.0810810811);(70.3,0.0590590591);(72.0,0.021021021);(73.3,0.032032032);(100.3,0.027027027);(106.2,0.027027027);(128.5,0.021021021);(134.9,0.021021021);(171.6,0.011011011);(189.2,0.043043043);(258.2,0.043043043);(286.0,0.016016016);(325.8,0.0700700701);(459.4,0.048048048);(552.8,0.0970970971);(596.5,0.048048048)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Positive	Not Available	View Spectrum	(10.4,0.2162162162);(17.2,0.5945945946);(24.4,1.0);(28.9,0.3783783784);(30.2,0.972972973);(35.9,0.1081081081);(36.7,0.3513513514);(39.6,0.2972972973);(40.7,0.3243243243);(43.7,0.5945945946);(45.0,0.2162162162);(45.8,0.3783783784);(47.6,0.1351351351);(63.9,0.2162162162);(68.7,0.1081081081);(70.5,0.1351351351);(75.2,0.4054054054);(107.2,0.2702702703);(125.5,0.3243243243);(164.4,0.1351351351);(210.3,0.2702702703);(247.1,0.2972972973);(344.4,0.0810810811)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Positive	Not Available	View Spectrum	(12.0,0.1111111111);(17.0,0.6296296296);(21.8,0.4444444444);(28.0,0.4814814815);(29.0,0.5185185185);(30.9,0.3333333333);(35.9,0.4814814815);(40.4,0.2962962963);(41.9,0.2222222222);(43.1,0.3703703704);(45.0,0.2592592593);(46.5,0.4444444444);(54.3,0.2222222222);(62.0,0.0740740741);(74.6,0.2962962963);(88.0,0.3703703704);(90.5,0.4814814815);(103.3,0.2222222222);(109.0,0.1111111111);(123.9,0.1851851852);(130.0,0.4814814815);(281.7,0.6666666667);(337.4,0.1111111111);(369.9,1.0);(824.1,0.1111111111)
LC-MS/MS	LC-ESI-QQ	positive	Not Available	View Spectrum	(11.4,0.15403);(14.1,0.085572);(16.6,0.051343);(18.1,0.188259);(19.4,0.256717);(22.4,0.051343);(24.7,0.171145);(37.1,0.068458);(39.0,0.059901);(41.3,0.059901);(42.7,0.059901);(44.8,0.085572);(46.0,100.0);(53.4,0.077015);(55.7,0.077015);(62.0,0.102687);(64.2,0.059901);(75.5,0.068458);(79.1,0.017114);(82.8,0.059901);(88.8,0.085572);(133.6,0.025672);(236.9,0.068458);(255.3,0.034229);(302.1,0.265275)
LC-MS/MS	LC-ESI-QQ	positive	Not Available	View Spectrum	(15.6,1.520913);(17.2,0.475285);(20.0,0.95057);(25.1,1.330798);(28.4,0.3327);(29.3,0.475285);(30.3,1.520913);(31.1,3.612167);(44.1,0.95057);(44.8,0.3327);(46.2,100.0);(56.9,0.237643);(88.9,0.3327);(119.1,0.237643);(122.7,0.237643);(136.1,1.140684);(182.8,0.570342);(198.4,0.380228);(223.4,0.807985);(387.5,0.237643);(399.7,0.095057);(503.1,0.237643)
LC-MS/MS	LC-ESI-QQ	positive	Not Available	View Spectrum	(11.6,3.225806);(13.6,4.83871);(18.3,12.365591);(20.7,3.763441);(21.2,6.451613);(28.6,5.913978);(29.9,39.784946);(31.1,13.44086);(40.9,9.139785);(44.9,7.526882);(46.0,100.0);(50.5,5.376344);(54.6,4.83871);(61.4,5.913978);(67.7,8.064516);(70.3,5.913978);(72.0,2.150538);(73.3,3.225806);(100.3,2.688172);(106.2,2.688172);(128.5,2.150538);(134.9,2.150538);(171.6,1.075269);(189.2,4.301075);(258.2,4.301075);(286.0,1.612903);(325.8,6.989247);(459.4,4.83871);(552.8,9.677419);(596.5,4.83871)
LC-MS/MS	LC-ESI-QQ	positive	Not Available	View Spectrum	(10.4,21.621622);(17.2,59.459459);(24.4,100.0);(28.9,37.837838);(30.2,97.297297);(35.9,10.810811);(36.7,35.135135);(39.6,29.72973);(40.7,32.432432);(43.7,59.459459);(45.0,21.621622);(45.8,37.837838);(47.6,13.513514);(63.9,21.621622);(68.7,10.810811);(70.5,13.513514);(75.2,40.540541);(107.2,27.027027);(125.5,32.432432);(164.4,13.513514);(210.3,27.027027);(247.1,29.72973);(344.4,8.108108)
LC-MS/MS	LC-ESI-QQ	positive	Not Available	View Spectrum	(12.0,11.111111);(17.0,62.962963);(21.8,44.444444);(28.0,48.148148);(29.0,51.851852);(30.9,33.333333);(35.9,48.148148);(40.4,29.62963);(41.9,22.222222);(43.1,37.037037);(45.0,25.925926);(46.5,44.444444);(54.3,22.222222);(62.0,7.407407);(74.6,29.62963);(88.0,37.037037);(90.5,48.148148);(103.3,22.222222);(109.0,11.111111);(123.9,18.518519);(130.0,48.148148);(281.7,66.666667);(337.4,11.111111);(369.9,100.0);(824.1,11.111111)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(15.02292652,11.99238037);(17.03857658,1.825692887);(30.03382555,1.983941414);(46.06512568,84.19798533)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(15.02292652,3.890170087);(17.03857658,0.375884667);(30.03382555,1.45565037);(46.06512568,94.27829488)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(15.02292652,41.76099761);(17.03857658,3.268610374);(30.03382555,18.47376158);(46.06512568,36.49663044)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(15.02402368,0.6701209384);(28.01927264,2.046133966);(44.05057277,97.2837451)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(15.02402368,0.5688059696);(28.01927264,8.491668722);(44.05057277,90.93952531)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(15.02402368,5.935372626);(28.01927264,14.7688123);(44.05057277,79.29581507)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(44.05057,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(44.05057,100.0)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(44.05057,100.0)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(46.06513,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(46.06513,100.0)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(44.04948,100.0)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(s)

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 Dimethylamine