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MassBank Record: PS097601

L-alpha-Aminobutyric acid, (S)-2-Aminobutyric acid, (S)-2-Aminobutanoate, L-2-Aminobutyric acid, L-2-Aminobutyrate, L-Butyrine, AABA, 2-ABU; LC-ESI-QQ; MS2

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

ACCESSION: PS097601
RECORD_TITLE: L-alpha-Aminobutyric acid, (S)-2-Aminobutyric acid, (S)-2-Aminobutanoate, L-2-Aminobutyric acid, L-2-Aminobutyrate, L-Butyrine, AABA, 2-ABU; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC-BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound SIGMA, A1879.
COMMENT: PRIMe compound in-house ID N0034
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: L-alpha-Aminobutyric acid
CH$NAME: (S)-2-Aminobutyric acid
CH$NAME: (S)-2-Aminobutanoate
CH$NAME: L-2-Aminobutyric acid
CH$NAME: L-2-Aminobutyrate
CH$NAME: L-Butyrine
CH$NAME: AABA
CH$NAME: 2-ABU
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Butyric acid
CH$FORMULA: C4H9NO2
CH$EXACT_MASS: 103.121
CH$SMILES: CCC(C(=O)O)N
CH$IUPAC: InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)
CH$LINK: CAS 1492-24-6
CH$LINK: KEGG C02356
CH$LINK: PUBCHEM CID:80283
CH$LINK: INCHIKEY QWCKQJZIFLGMSD-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 104.08

PK$SPLASH: splash10-0pb9-9600000000-b1564730fce19ea9c10e
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  57.0 157067.0 109
  58.0 1441087.0 999
  103.0 84262.0 58
  104.0 1045889.0 725
//

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