ACCESSION: MSBNK-Keio_Univ-KO002031
RECORD_TITLE: GABA; LC-ESI-QQ; MS2; CE:40 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID A002

CH$NAME: GABA
CH$NAME: 4-Aminobutanoate
CH$NAME: 4-Aminobutyrate
CH$NAME: gamma-Aminobutyric acid
CH$NAME: 4-Aminobutanoic acid
CH$NAME: 4-Aminobutylate
CH$NAME: 4-Aminobutyric acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₄H₉NO₂
CH$EXACT_MASS: 103.06333
CH$SMILES: NCCCC(O)=O
CH$IUPAC: InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)
CH$LINK: CAS 56-12-2
CH$LINK: CHEBI 30566
CH$LINK: KEGG C00334
CH$LINK: NIKKAJI J1.375G
CH$LINK: PUBCHEM SID:3628
CH$LINK: INCHIKEY BTCSSZJGUNDROE-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6035106

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 104
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0005-9000000000-7da11b34d3bda6932394
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  14.400 64356.5 45
  38.900 158416.0 110
  41.100 504951.0 350
  43.100 331683.5 230
  45.100 1440595.5 999
  68.200 49505.0 34
  69.200 301980.5 209
  72.800 19802.0 14
  87.300 39604.0 27
//