MassBank Record: KNA00001



 D-2-Aminobutyric acid; LC-ESI-ITFT; MS; POS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KNA00001
RECORD_TITLE: D-2-Aminobutyric acid; LC-ESI-ITFT; MS; POS
DATE: 2016.01.19 (2009.11.16, 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
COMMENT: [Spectral] D-2-Aminobutyrate (exact mass = 103.06333) and 4-Aminobutanoate (exact mass = 103.06333) were not completely separated on HPLC under the present analytical conditions as described in "AC$XXX".  Additionally some of the peaks in this data contains dimers and other unidentified ions.

CH$NAME: D-2-Aminobutyrate CH$NAME: D-2-Aminobutyric acid CH$NAME: D-2-Aminobutanoic acid CH$NAME: (R)-2-Aminobutanoic acid CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C4H9NO2 CH$EXACT_MASS: 103.06333 CH$SMILES: CCC(N)C(O)=O CH$IUPAC: InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1 CH$LINK: CAS 2623-91-8 CH$LINK: CHEBI 28797 CH$LINK: HMDB HMDB00650 CH$LINK: KEGG C02261 CH$LINK: LIPIDMAPS LMFA01100043 CH$LINK: NIKKAJI J1.815E CH$LINK: PUBCHEM SID:5323 CH$LINK: INCHIKEY QWCKQJZIFLGMSD-GSVOUGTGSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.559692 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 104.070389
PK$SPLASH: splash10-0udi-0900000000-80692ccd320ae9397188 PK$NUM_PEAK: 76 PK$PEAK: m/z int. rel.int. 103.763122 74962.625000 1 103.959653 53620.042969 1 103.966861 97004.117188 1 104.014934 149523.781250 2 104.017338 51817.128906 1 104.035976 109950.515625 1 104.041789 45133.710938 1 104.051812 355321.031250 4 104.054218 56304.175781 1 104.054820 46180.621094 1 104.057426 95588.171875 1 104.058228 73844.515625 1 104.058629 54415.023438 1 104.059431 53379.789063 1 104.060233 55021.496094 1 104.061436 93307.640625 1 104.062238 73629.812500 1 104.062639 85887.890625 1 104.063441 175208.343750 2 104.064043 118983.523438 1 104.065246 304732.812500 4 104.066850 417630.343750 5 104.068655 1100852.875000 13 104.070460 82626144.000000 999 104.071663 838549.187500 10 104.072064 1246172.375000 15 104.073067 339763.281250 4 104.073869 423606.750000 5 104.074671 146762.546875 2 104.075473 276642.875000 3 104.076275 105165.578125 1 104.077077 178455.531250 2 104.077880 116119.187500 1 104.078481 71096.718750 1 104.079284 93467.250000 1 104.080286 55195.875000 1 104.081089 63051.265625 1 104.081891 75203.617188 1 104.082292 58388.480469 1 104.083094 87203.414063 1 104.083696 61333.417969 1 104.086303 73195.562500 1 104.088911 352088.000000 4 104.090315 42270.968750 1 104.104960 116932.093750 1 104.123421 46955.226563 1 104.125829 167721.609375 2 104.174213 110406.546875 1 104.181243 59633.687500 1 104.379164 62445.820313 1 105.066993 90973.734375 1 105.073503 2879426.500000 35 105.075334 64794.257813 1 106.047580 70505.304688 1 106.049231 5544959.000000 67 106.051087 83061.265625 1 106.074195 109242.921875 1 107.052629 76471.132813 1 171.148702 280962.250000 3 174.126716 48253.765625 1 207.128719 74814.539063 1 207.133787 7784138.500000 94 207.137166 71049.164063 1 207.138292 73095.593750 1 208.136888 435231.625000 5 266.195722 52398.546875 1 274.211560 251182.281250 3 366.093792 94473.101563 1 368.074498 63193.015625 1 370.052496 44084.609375 1 391.282894 394333.875000 5 392.286254 72751.648438 1 411.164251 45903.609375 1 470.127423 41509.257813 1 494.347027 1986471.625000 24 495.349218 347997.718750 4 //