ACCESSION: MSBNK-RIKEN_ReSpect-PS038905
RECORD_TITLE: Piperidinic acid, 4-Aminobutanoic acid, Piperidic acid, 4-Aminobutylate, 4-Aminobutyric acid, Aminalon, GABA, gamma-Amino-n-butyric acid; 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, A5835.
COMMENT: PRIMe compound in-house ID 389
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$NAME: Piperidinic acid
CH$NAME: 4-Aminobutanoic acid
CH$NAME: Piperidic acid
CH$NAME: 4-Aminobutylate
CH$NAME: 4-Aminobutyric acid
CH$NAME: Aminalon
CH$NAME: GABA
CH$NAME: gamma-Amino-n-butyric acid
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Other CLASS3 GABA
CH$FORMULA: C₄H₉NO₂
CH$EXACT_MASS: 103.121
CH$SMILES: C(CC(=O)O)CN
CH$IUPAC: InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)
CH$LINK: KEGG C00334
CH$LINK: PUBCHEM CID:119
CH$LINK: INCHIKEY BTCSSZJGUNDROE-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 50

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

PK$SPLASH: splash10-0005-9000000000-b2ffdfbdc73aad42306f
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  31.0 4578.0 94
  41.0 5127.0 105
  43.0 5257.0 108
  44.0 23592.0 484
  45.0 48702.0 999
  87.0 8831.0 181
  97.0 5019.0 103
//