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MassBank Record: KO001258

2-Oxoadipic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]-

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

ACCESSION: KO001258
RECORD_TITLE: 2-Oxoadipic acid; LC-ESI-QQ; MS2; CE:30 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 K009

CH$NAME: 2-Oxoadipate
CH$NAME: 2-Oxoadipic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H8O5
CH$EXACT_MASS: 160.03717
CH$SMILES: OC(=O)CCCC(=O)C(O)=O
CH$IUPAC: InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)
CH$LINK: CAS 3184-35-8
CH$LINK: CHEBI 15753
CH$LINK: KEGG C00322
CH$LINK: NIKKAJI J39.063A
CH$LINK: PUBCHEM SID:3616
CH$LINK: INCHIKEY FGSBNBBHOZHUBO-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID20185702

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 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 159
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4i-9000000000-05db676896bb1e350497
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  41.200 99010.0 28
  43.100 267327.0 75
  59.200 3579211.5 999
  69.400 222772.5 62
  70.800 103960.5 29
  87.300 297030.0 83
  96.800 113861.5 32
  101.500 34653.5 10
  114.800 84158.5 23
  158.500 19802.0 6
//

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