MassBank Record: KNA00316



 4-Aminobutanoic acid; LC-ESI-ITFT; MS; POS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KNA00316
RECORD_TITLE: 4-Aminobutanoic acid; LC-ESI-ITFT; MS; POS
DATE: 2016.01.19 (2009.11.18, 2011.08.03)
AUTHORS: Takahashi HGraduate School of Information Science, NAIST, Kanaya SGraduate School of Information Science, NAIST, Ogasawara NGraduate School of Information Science, NAIST, Graduate School of Information Science, NAIST
LICENSE: CC BY-SA

CH$NAME: 4-Aminobutanoate CH$NAME: 4-Aminobutanoic acid CH$NAME: 4-Aminobutyrate CH$NAME: 4-Aminobutyric acid CH$NAME: gamma-Aminobutyric acid CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C4H9NO2 CH$EXACT_MASS: 103.06333 CH$SMILES: NCCCC(O)=O CH$IUPAC: InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) CH$LINK: CAS 56-12-2 CH$LINK: CHEBI 30566 CH$LINK: KAPPAVIEW KPC00193 CH$LINK: KEGG C00334 CH$LINK: KNAPSACK C00001337 CH$LINK: LIPIDMAPS LMFA01100039 CH$LINK: NIKKAJI J1.375G CH$LINK: PUBCHEM SID:3628 CH$LINK: INCHIKEY BTCSSZJGUNDROE-UHFFFAOYSA-N
AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$CHROMATOGRAPHY: COLUMN_NAME TOSOH TSKgel ODS-100V 5um Part no. 21456 AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:3%, 45min:97%, 50min:97%, 50.1:3%, 57min:3% (acetonitrile) AC$CHROMATOGRAPHY: FLOW_RATE 0.5 ml/min AC$CHROMATOGRAPHY: RETENTION_TIME 4.454257 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 104.070297
PK$SPLASH: splash10-0udi-0900000000-7c107641a38922c88fca PK$NUM_PEAK: 100 PK$PEAK: m/z int. rel.int. 100.111848 208938.578125 6 101.096083 22930.816406 1 102.033943 107568.273438 3 103.762922 29089.595703 1 103.968062 44682.839844 1 104.014934 58938.316406 2 104.036177 45851.738281 1 104.051812 179705.062500 5 104.056023 29582.382813 1 104.058429 21833.523438 1 104.060434 18828.466797 1 104.061436 52124.644531 1 104.062238 37442.109375 1 104.062840 43619.835938 1 104.063642 28969.916016 1 104.064444 61528.335938 2 104.065647 174081.953125 5 104.066449 70299.375000 2 104.067452 171158.937500 5 104.068855 655662.750000 18 104.070259 35944104.000000 999 104.071863 799998.937500 22 104.073468 181989.906250 5 104.074671 136330.046875 4 104.075272 135515.484375 4 104.075874 47745.546875 1 104.076476 53012.062500 1 104.077077 24980.853516 1 104.077479 24894.847656 1 104.078080 51213.808594 1 104.079284 63048.441406 2 104.084298 25449.138672 1 104.088710 185062.875000 5 104.104358 47700.675781 1 104.123421 24848.517578 1 104.125829 62504.207031 2 104.172807 51273.789063 1 104.378963 29964.931641 1 105.066993 39854.210938 1 105.073503 1104726.875000 31 105.075131 23974.087891 1 106.074195 62188.656250 2 110.019528 105295.101563 3 111.019815 22219.306641 1 113.963144 28326.830078 1 129.126926 18156.277344 1 130.007488 35035.519531 1 137.132002 84651.640625 2 139.981695 86420.554688 2 141.958171 250420.296875 7 149.022904 194574.343750 5 155.142526 69899.367188 2 158.002552 722577.062500 20 158.096003 58411.679688 2 158.960868 76481.664063 2 162.997372 22433.310547 1 163.132278 132817.953125 4 167.033320 20801.707031 1 167.976357 18699.632813 1 170.095866 58805.558594 2 171.137707 37976.578125 1 171.149125 1194047.125000 33 171.152086 21020.626953 1 172.152025 49724.035156 1 174.127584 518093.687500 14 175.130548 30767.111328 1 176.012896 20425.154297 1 179.063200 89463.007813 2 182.984796 451132.781250 13 186.955501 68094.875000 2 187.125577 256236.078125 7 190.992536 45868.718750 1 199.028604 39696.339844 1 199.179842 123792.156250 3 199.987228 18268.808594 1 207.133787 645730.812500 18 208.136321 29089.423828 1 208.189645 28731.906250 1 220.110758 19949.158203 1 223.063237 134072.875000 4 254.158888 25441.548828 1 266.194902 51126.390625 1 274.211560 173842.609375 5 275.215217 22099.365234 1 277.199902 18561.072266 1 279.157671 29937.880859 1 282.220291 31458.675781 1 336.236491 33085.839844 1 380.262808 58498.402344 2 382.219999 19531.324219 1 391.282894 852442.312500 24 392.286254 139541.578125 4 413.265143 23471.570313 1 424.288997 23920.667969 1 426.356690 53700.871094 1 436.341219 47206.542969 1 494.347027 1343517.125000 37 495.349218 299879.750000 8 496.352371 25755.005859 1 530.438620 18233.683594 1 //