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MassBank Record: PT107620

DL-beta-Aminobutyric acid, DL-3-Aminobutyric acid, (3S)-3-aminobutanoic acid, BABA, 3-Aminobutanoic acid; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PT107620
RECORD_TITLE: DL-beta-Aminobutyric acid, DL-3-Aminobutyric acid, (3S)-3-aminobutanoic acid, BABA, 3-Aminobutanoic acid; LC-ESI-QTOF; MS2
DATE: 2008.07.28
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC-BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: DL-beta-Aminobutyric acid
CH$NAME: DL-3-Aminobutyric acid
CH$NAME: (3S)-3-aminobutanoic acid
CH$NAME: BABA
CH$NAME: 3-Aminobutanoic acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Butanoic acid
CH$FORMULA: C4H9NO2
CH$EXACT_MASS: 103.121
CH$SMILES: CC(CC(=O)O)N
CH$IUPAC: InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)
CH$LINK: CAS 541-48-0
CH$LINK: INCHIKEY OQEBBZSWEGYTPG-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 104.07113

PK$SPLASH: splash10-0udi-0900000000-c18c8910125760582576
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  99.5126 9.628 83
  104.0711 115.8 999
//

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