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MassBank Record: KO000002

GABA; LC-ESI-QQ; MS2; CE:20 V; [M-H]-

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

ACCESSION: KO000002
RECORD_TITLE: GABA; LC-ESI-QQ; MS2; CE:20 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: gamma-Aminobutyric acid
CH$NAME: 4-Aminobutanoate
CH$NAME: 4-Aminobutanoic acid
CH$NAME: 4-Aminobutylate
CH$NAME: 4-Aminobutyric acid
CH$NAME: 4-Aminobutyrate
CH$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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 102
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0udi-1900000000-d8ff5f7f2b000a2455d5
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  54.400 69307.0 19
  56.500 29703.0 8
  58.200 29703.0 8
  82.000 9901.0 3
  83.900 430693.5 120
  84.600 34653.5 10
  102.000 3589112.5 999
//

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