ACCESSION: MSBNK-Keio_Univ-KO001257
RECORD_TITLE: 2-Oxoadipic 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 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 20 V

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

PK$SPLASH: splash10-0bt9-9500000000-9326906313591bb9da1c
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  43.200 99010.0 17
  57.100 19802.0 3
  59.200 5811887.0 999
  68.900 49505.0 9
  71.000 123762.5 21
  87.100 1242575.5 214
  97.000 346535.0 60
  98.600 29703.0 5
  111.000 9901.0 2
  114.900 3405944.0 585
  141.000 99010.0 17
  159.200 915842.5 157
//