ACCESSION: MSBNK-Keio_Univ-KO000047
RECORD_TITLE: cis-Aconitic acid; LC-ESI-QQ; MS2; CE:10 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 A030

CH$NAME: cis-Aconitate
CH$NAME: cis-Aconitic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₆H₆O₆
CH$EXACT_MASS: 174.01644
CH$SMILES: OC(=O)CC(C(O)=O)=C([H])C(O)=O
CH$IUPAC: InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-
CH$LINK: CAS 585-84-2
CH$LINK: CHEBI 32805
CH$LINK: KEGG C00417
CH$LINK: NIKKAJI J37.488A
CH$LINK: PUBCHEM SID:3707
CH$LINK: INCHIKEY GTZCVFVGUGFEME-IWQZZHSRSA-N
CH$LINK: COMPTOX DTXSID30883449

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 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 173
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00fr-0900000000-aad30bb884e0e9a5f01c
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  79.300 29703.0 1
  85.300 11311892.5 203
  111.100 13153478.5 236
  128.500 4108915.0 74
  129.000 55628768.5 999
  130.900 14851.5 1
  140.700 14851.5 1
  155.200 24752.5 1
  172.900 28064384.5 504
  173.100 53232726.5 956
//