ACCESSION: MSBNK-Keio_Univ-KO001079
RECORD_TITLE: Homogentisic acid; LC-ESI-QQ; MS2; CE:40 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 H060

CH$NAME: Homogentisate
CH$NAME: 2,5-Dihydroxyphenylacetic acid
CH$NAME: 2,5-Dihydroxyphenylacetate
CH$NAME: Homogentisic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₈O₄
CH$EXACT_MASS: 168.04226
CH$SMILES: OC(=O)Cc(c1)c(O)ccc(O)1
CH$IUPAC: InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
CH$LINK: CAS 451-13-8
CH$LINK: CHEBI 5755
CH$LINK: CHEMPDB OMD
CH$LINK: KEGG C00544
CH$LINK: NIKKAJI J5.750I
CH$LINK: PUBCHEM SID:3825
CH$LINK: INCHIKEY IGMNYECMUMZDDF-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID1060005

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 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 167
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00di-0900000000-7121173193a9ba3751a4
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  65.500 19802.0 1
  67.400 19802.0 1
  78.800 49505.0 2
  79.900 123762.5 6
  92.800 138614.0 7
  95.000 64356.5 3
  107.900 5846540.5 280
  121.300 1049506.0 50
  122.100 20836654.5 999
  122.900 663367.0 32
//