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MassBank Record: KO000877

Glutaric acid; LC-ESI-QQ; MS2; CE:50 V; [M-H]-

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

ACCESSION: KO000877
RECORD_TITLE: Glutaric acid; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-0006-9000000000-9ab2a948083302641628
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  41.000 425743.0 999
  59.000 54455.5 128
  79.400 24752.5 58
//

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