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MassBank Record: KO000874

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

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

ACCESSION: KO000874
RECORD_TITLE: Glutaric acid; 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 G036

CH$NAME: Glutarate
CH$NAME: Pentanedioic acid
CH$NAME: 1,3-Propanedicarboxylic acid
CH$NAME: Glutaric acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C5H8O4
CH$EXACT_MASS: 132.04226
CH$SMILES: OC(=O)CCCC(O)=O
CH$IUPAC: InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)
CH$LINK: CAS 110-94-1
CH$LINK: CHEBI 17859
CH$LINK: CHEMPDB GUA
CH$LINK: KEGG C00489
CH$LINK: NIKKAJI J40.077G
CH$LINK: PUBCHEM SID:3772
CH$LINK: INCHIKEY JFCQEDHGNNZCLN-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2021654

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$FOCUSED_ION: PRECURSOR_M/Z 131
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000i-9200000000-2ffdc08c49952e135a86
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  34.800 9901.0 1
  59.000 351485.5 8
  69.000 3668320.5 88
  71.100 158416.0 4
  78.800 34653.5 1
  87.300 41534695.0 999
  89.000 29703.0 1
  99.000 163366.5 4
  113.000 4039608.0 97
  131.000 6698026.5 161
//

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