precursor

Showing entry for Methylpyrazine

Identification

PhytoHub ID
PHUB002347
Name
Methylpyrazine
Systematic Name
2-methylpyrazine
Synonyms
  • 2-Methyl-1,4-diazine
  • 2-Methyl-pyrazine
  • 2-Methylpyrazine
  • Methyl-pyrazine
  • Pyrazine, 2-methyl-
CAS Number
109-08-0
Average Mass
94.117
Monoisotopic Mass
94.053098201
Chemical Formula
C5H6N2
IUPAC Name
2-methylpyrazine
InChI Key
CAWHJQAVHZEVTJ-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C5H6N2/c1-5-4-6-2-3-7-5/h2-4H,1H3
SMILES
CC1=CN=CC=N1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.35e+02 g/l
LogS (ALOGPS)
0.55
LogP (ALOGPS)
0.19
Hydrogen Acceptors
2
Hydrogen Donors
0
Rotatable Bond Count
0
Polar Surface Area
25.78
Refractivity
26.3357
Polarizability
9.732087004064836
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
1.422576981972182
pKa (strongest acidic)
Not Available
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
N-containing compounds
Class
Miscellaneous N-containing compounds
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Diazines
Super-class
Organoheterocyclic compounds
Sub-class
Pyrazines
Direct Parent Name
Pyrazines
Alternative Parent Names
["Azacyclic compounds", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Organonitrogen compounds", "Organopnictogen compounds"]
External Descriptor Annotations
Not Available
Substituent Names
["Aromatic heteromonocyclic compound", "Azacycle", "Heteroaromatic compound", "Hydrocarbon derivative", "Organic nitrogen compound", "Organonitrogen compound", "Organopnictogen compound", "Pyrazine"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
GC-MSEI-BpositiveNot AvailableView Spectrum(26.0,40.82);(27.0,3.02);(39.0,19.98);(40.0,51.99);(41.0,25.63);(42.0,32.72);(52.0,3.91);(53.0,47.84);(54.0,2.01);(66.0,5.62);(67.0,98.06);(68.0,10.55);(79.0,1.05);(93.0,4.88);(94.0,99.99);(95.0,26.63)
GC-MSEI-BpositiveNot AvailableView Spectrum(15.0,2.79);(25.0,1.33);(26.0,35.2);(27.0,7.18);(28.0,13.28);(37.0,8.53);(38.0,16.42);(39.0,36.79);(40.0,30.04);(41.0,12.67);(42.0,18.87);(51.0,5.58);(52.0,11.46);(53.0,21.03);(63.0,1.07);(64.0,2.42);(65.0,1.34);(66.0,3.64);(67.0,60.42);(68.0,2.54);(79.0,1.18);(93.0,1.22);(94.0,99.99);(95.0,6.52)
GC-MSEI-BpositiveNot AvailableView Spectrum(26.0,40.82);(27.0,3.02);(39.0,19.98);(40.0,51.99);(41.0,25.63);(42.0,32.72);(52.0,3.91);(53.0,47.84);(54.0,2.01);(66.0,5.62);(67.0,98.06);(68.0,10.55);(79.0,1.05);(93.0,4.88);(94.0,99.99);(95.0,26.63)
GC-MSEI-BpositiveNot AvailableView Spectrum(15.0,2.79);(25.0,1.33);(26.0,35.2);(27.0,7.18);(28.0,13.28);(37.0,8.53);(38.0,16.42);(39.0,36.79);(40.0,30.04);(41.0,12.67);(42.0,18.87);(51.0,5.58);(52.0,11.46);(53.0,21.03);(63.0,1.07);(64.0,2.42);(65.0,1.34);(66.0,3.64);(67.0,60.42);(68.0,2.54);(79.0,1.18);(93.0,1.22);(94.0,99.99);(95.0,6.52)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(25.00727602,2.327083218);(26.00252462,2.006064718);(27.02292522,2.714619276);(39.02292522,2.23088942);(40.03074982,1.949644096);(41.02599842,2.018448329);(42.03382302,1.109399113);(43.04164762,1.032819145);(51.01034922,1.827458144);(52.01817382,1.32947425);(53.02599842,3.196981308);(54.03382302,3.250967276);(65.02599842,1.40655137);(66.02124702,1.105497006);(66.03382302,2.081018244);(67.04164762,6.946558435);(68.03689622,0.9929260766);(68.04947222,3.428251646);(78.02124702,1.194204661);(79.02907162,1.644471156);(93.04472082,4.141385875);(94.05254542,30.78024994);(95.05521821,1.976789284)
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(25.00727602,2.327083218);(26.00252462,2.006064718);(27.02292522,2.714619276);(39.02292522,2.23088942);(40.03074982,1.949644096);(41.02599842,2.018448329);(42.03382302,1.109399113);(43.04164762,1.032819145);(51.01034922,1.827458144);(52.01817382,1.32947425);(53.02599842,3.196981308);(54.03382302,3.250967276);(65.02599842,1.40655137);(66.02124702,1.105497006);(66.03382302,2.081018244);(67.04164762,6.946558435);(68.03689622,0.9929260766);(68.04947222,3.428251646);(78.02124702,1.194204661);(79.02907162,1.644471156);(93.04472082,4.141385875);(94.05254542,30.78024994);(95.05521821,1.976789284)
LC-MS/MSn/apositivelowView Spectrum(53.9,3.46);(67.9,8.12);(95.0,88.42)
LC-MS/MSn/apositivelowView Spectrum(53.9,4.92);(67.9,11.44);(95.0,83.64)
LC-MS/MSn/apositivelowView Spectrum(40.9,1.15);(41.9,1.28);(53.9,6.59);(67.9,14.89);(95.0,76.09)
LC-MS/MSn/apositivelowView Spectrum(40.9,1.769823018);(41.9,1.689831017);(53.9,8.169183082);(67.9,17.84821518);(77.9,0.7199280072);(95.0,69.8030197)
LC-MS/MSn/apositivelowView Spectrum(27.9,0.94);(40.9,2.36);(41.9,2.21);(53.9,9.5);(67.9,20.11);(69.0,0.73);(77.9,0.73);(78.9,0.73);(95.0,62.69)
LC-MS/MSn/apositivelowView Spectrum(27.9,1.29);(40.9,3.04);(41.9,2.83);(53.9,10.61);(67.9,21.88);(69.0,0.85);(77.9,0.89);(78.9,0.79);(79.9,0.62);(95.0,57.2)
LC-MS/MSn/apositivelowView Spectrum(27.9,1.780178018);(40.9,3.870387039);(41.9,3.420342034);(51.8,0.5300530053);(53.9,11.43114311);(67.9,22.75227523);(68.9,0.9200920092);(77.9,0.8900890089);(78.9,0.8400840084);(79.9,0.9500950095);(93.0,0.6700670067);(93.6,0.8300830083);(95.0,50.57505751);(96.9,0.5400540054)
LC-MS/MSn/apositivelowView Spectrum(27.9,2.229777022);(40.9,4.649535046);(41.9,4.089591041);(51.8,0.6299370063);(53.9,12.15878412);(65.9,0.599940006);(67.9,23.02769723);(69.0,0.9599040096);(77.9,0.8799120088);(78.9,0.9899010099);(79.9,1.459854015);(93.0,0.8399160084);(93.6,1.02989701);(95.0,45.91540846);(96.9,0.5399460054)
LC-MS/MSn/apositivelowView Spectrum(26.9,0.699930007);(27.9,2.889711029);(38.9,0.3599640036);(40.9,5.579442056);(41.9,4.829517048);(51.9,0.9799020098);(52.7,0.4099590041);(53.9,13.03869613);(65.9,0.8299170083);(67.9,23.57764224);(69.0,1.219878012);(77.9,1.669833017);(78.9,1.099890011);(79.9,2.879712029);(92.5,0.4199580042);(93.1,1.109889011);(93.7,1.579842016);(95.0,35.88641136);(96.1,0.4499550045);(97.0,0.4899510049)
LC-MS/MSn/apositivelowView Spectrum(26.9,1.22);(27.9,4.27);(38.9,0.78);(40.9,6.97);(41.9,5.93);(50.9,0.34);(51.9,1.44);(52.8,1.24);(53.9,12.86);(65.9,1.02);(66.7,0.49);(67.9,21.03);(69.0,1.3);(77.9,1.48);(78.9,1.25);(79.9,3.99);(91.8,0.48);(92.9,1.79);(93.7,1.96);(95.0,29.05);(96.1,0.54);(97.0,0.57)
LC-MS/MSn/apositivelowView Spectrum(26.9,1.85);(27.9,5.16);(38.9,1.19);(40.9,7.59);(41.9,6.67);(50.8,0.43);(51.9,2.06);(52.8,2.47);(53.9,11.95);(65.9,1.2);(66.8,0.56);(67.9,17.84);(69.0,1.25);(77.9,1.5);(78.9,1.41);(79.9,4.97);(90.2,0.26);(91.1,0.56);(92.0,0.63);(92.5,0.56);(93.0,2.31);(93.7,2.73);(95.0,23.48);(96.1,0.53);(96.6,0.43);(97.0,0.41)
LC-MS/MSn/apositivelowView Spectrum(26.3,0.2900290029);(26.9,2.620262026);(27.4,0.4700470047);(27.9,6.060606061);(38.9,1.95019502);(39.9,0.2500250025);(40.4,0.4100410041);(40.9,8.100810081);(41.9,6.860686069);(50.8,0.6200620062);(51.9,2.540254025);(52.4,0.2600260026);(52.9,4.140414041);(53.4,0.1900190019);(53.9,10.2510251);(65.9,1.220122012);(66.8,0.6800680068);(67.9,13.85138514);(69.0,1.190119012);(78.0,1.140114011);(79.0,1.580158016);(79.9,5.110511051);(88.7,0.2500250025);(89.3,0.1900190019);(89.9,0.4200420042);(90.6,0.4700470047);(91.5,0.6700670067);(92.0,0.6300630063);(92.5,1.050105011);(93.0,3.090309031);(93.5,0.2300230023);(93.9,2.850285029);(94.4,0.3900390039);(94.9,18.53185319);(96.1,0.6400640064);(96.6,0.2600260026);(97.0,0.5400540054)
LC-MS/MSn/apositivelowView Spectrum(26.3,0.3199360128);(26.9,3.199360128);(27.4,0.2099580084);(27.9,6.558688262);(38.2,0.1599680064);(38.9,2.359528094);(39.3,0.3599280144);(39.8,0.399920016);(40.4,0.5898820236);(40.9,8.028394321);(41.4,0.1699660068);(41.9,6.98860228);(50.9,0.4899020196);(51.4,0.1899620076);(51.9,3.48930214);(52.4,0.2299540092);(52.9,6.118776245);(53.9,8.058388322);(55.0,0.1799640072);(65.9,1.329734053);(66.8,0.8098380324);(67.9,10.93781244);(69.0,1.149770046);(77.5,0.199960008);(78.0,1.059788042);(78.9,1.629674065);(79.4,0.349930014);(79.9,4.979004199);(87.3,0.149970006);(87.8,0.149970006);(88.4,0.2599480104);(89.2,0.199960008);(89.7,0.4099180164);(90.5,0.4099180164);(91.2,1.00979804);(91.6,0.1699660068);(92.0,1.079784043);(92.5,0.99980004);(93.0,3.319336133);(93.8,4.019196161);(94.3,1.319736053);(94.9,14.24715057);(96.1,0.8098380324);(96.7,0.649870026);(97.2,0.24995001)
LC-MS/MSn/apositivelowView Spectrum(25.9,0.34);(26.4,0.4);(26.9,3.72);(27.4,0.38);(27.9,6.46);(38.2,0.2);(38.9,3.32);(39.3,0.19);(39.9,0.53);(40.4,0.81);(40.9,7.66);(41.4,0.15);(41.9,7.23);(50.8,0.6);(51.3,0.46);(51.9,4.67);(52.4,0.16);(52.9,6.69);(53.4,0.35);(53.9,6.36);(55.0,0.15);(65.9,1.29);(66.8,0.89);(67.4,0.32);(67.9,8.54);(69.0,1.11);(77.5,0.22);(78.0,0.87);(78.5,0.22);(78.9,2.04);(79.9,4.4);(86.3,0.17);(87.0,0.2);(88.0,0.34);(88.9,0.39);(89.5,0.38);(90.2,0.7);(90.9,0.85);(91.5,0.88);(92.1,1.57);(92.6,0.82);(93.1,3.53);(93.5,0.86);(94.0,4.62);(94.9,11.93);(96.0,0.8);(96.5,0.49);(97.1,0.55);(97.7,0.19)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(27.0234751,0.1118991195);(28.01872406,0.0506419481);(41.03912516,0.2784566067);(42.03437413,0.1377021081);(43.05477522,0.0322162485);(44.05002419,0.0487334102);(52.01872406,2.17732455);(53.01397303,0.0666837611);(54.03437413,3.702732536);(55.0296231,0.0532134523);(66.03437413,0.4945353912);(68.05002419,3.368640494);(69.04527316,0.1724656912);(78.03437413,0.90294913);(79.0296231,0.0376925169);(95.06092322,88.36411304)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(27.0234751,0.1411225823);(28.01872406,0.0947684081);(41.03912516,1.245342927);(42.03437413,1.143251463);(43.05477522,0.2492057023);(44.05002419,0.2655528155);(52.01872406,0.7992048873);(53.01397303,0.0468657164);(54.03437413,5.994840061);(55.0296231,0.0986111304);(66.03437413,1.479235825);(68.05002419,6.202833058);(69.04527316,0.5122665307);(78.03437413,0.4728079353);(79.0296231,0.4107384426);(95.06092322,80.84335251)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(27.0234751,6.134412983);(28.01872406,5.106335501);(41.03912516,10.45965288);(42.03437413,13.38747091);(43.05477522,0.6355121875);(44.05002419,0.6153445275);(52.01872406,14.50059703);(53.01397303,2.61044245);(54.03437413,20.66641184);(55.0296231,1.93903573);(66.03437413,5.901741007);(68.05002419,11.21670891);(69.04527316,2.4842809);(78.03437413,2.226623933);(79.0296231,0.256896638);(95.06092322,1.858532572)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(25.00782503,0.0078823238);(26.003074,0.0774487058);(39.0234751,0.0506864901);(40.01872406,0.0980252396);(41.03912516,0.0093767148);(42.03437413,0.0089180284);(50.003074,0.0062377519);(52.01872406,0.1419027625);(53.01397303,0.4485592879);(64.01872406,0.005330365);(66.03437413,0.1231762015);(67.0296231,1.076569867);(76.01872406,0.0511613328);(77.01397303,0.0024556041);(93.04527316,97.89226932)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(25.00782503,0.5785340468);(26.003074,0.1270450687);(39.0234751,3.521024273);(40.01872406,0.5516285084);(41.03912516,1.1713404);(42.03437413,0.1336756933);(50.003074,0.0551782019);(52.01872406,1.037247694);(53.01397303,0.361914286);(64.01872406,0.0441785978);(66.03437413,0.3486120685);(67.0296231,2.463901791);(76.01872406,0.5846440699);(77.01397303,0.0283603407);(93.04527316,88.99271496)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(25.00782503,2.709072229);(26.003074,2.010290213);(39.0234751,11.31663933);(40.01872406,7.761096216);(41.03912516,5.800619507);(42.03437413,3.089721931);(50.003074,2.730305676);(52.01872406,5.145626079);(53.01397303,4.351779921);(64.01872406,1.132212938);(66.03437413,4.412390342);(67.0296231,10.78301335);(76.01872406,2.120583288);(77.01397303,5.013490028);(93.04527316,31.62315895)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(68.04948,13.37);(68.04948,13.37);(68.04948,13.37);(95.06037,100.0);(95.06037,100.0);(95.06037,100.0);(95.06037,100.0);(95.06037,100.0);(95.06037,100.0);(95.06037,100.0)
Predicted LC-MS/MSNot AvailablePositivemediumView Spectrum(41.03858,56.44);(42.03383,100.0);(42.03383,100.0);(52.01818,39.14);(54.03383,83.09);(54.03383,83.09);(68.04948,84.07);(68.04948,84.07);(68.04948,84.07)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(42.03383,34.35);(42.03383,34.35);(52.01818,100.0);(54.03383,32.27);(54.03383,32.27);(66.03383,92.08);(66.03383,92.08);(68.04948,35.74);(68.04948,35.74);(68.04948,35.74)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(93.04582,100.0);(93.04582,100.0);(93.04582,100.0);(93.04582,100.0);(93.04582,100.0)
Predicted LC-MS/MSNot AvailableNegativemediumView Spectrum(93.04582,100.0);(93.04582,100.0);(93.04582,100.0);(93.04582,100.0);(93.04582,100.0)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(40.01927,100.0);(53.01452,21.39);(64.01927,21.82);(66.03492,21.9);(66.03492,21.9);(77.01452,14.76)

Food Sources

NameGroup
CoffeeCoffee and coffee products PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Methylpyrazine 5-hydroxypyrazine-2-carboxylic acidhumanurinehost metabolismNot AvailableNot AvailableNot AvailableC5H4N2O3140.022191997 Detailed Intervention Studies Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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