MassBank Record: KNA00004



 D-2-Aminobutyric acid; LC-ESI-ITFT; MS2; m/z:207.13; POS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KNA00004
RECORD_TITLE: D-2-Aminobutyric acid; LC-ESI-ITFT; MS2; m/z:207.13; 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

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 MS2 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$CHROMATOGRAPHY: RETENTION_TIME 4.570043 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 104.002426 MS$FOCUSED_ION: PRECURSOR_M/Z 207.13
PK$SPLASH: splash10-0udi-0900000000-30bd7a490cb370274562 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 86.044754 22.208818 3 86.974472 109.207527 13 104.002426 8374.071289 999 123.058472 14.724609 2 136.351486 5.997527 1 137.125595 4.604316 1 161.217453 8.135440 1 176.212662 9.758411 1 179.101120 38.838818 5 191.004929 36.031479 4 192.077774 4.234491 1 193.206116 7.038758 1 207.239914 6.178699 1 //