ACCESSION: MSBNK-Keio_Univ-KO001080
RECORD_TITLE: Homogentisic 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 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 50 V

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

PK$SPLASH: splash10-00di-1900000000-04eca21bf25c671b8b6e
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  66.800 14851.5 4
  78.700 123762.5 31
  93.000 663367.0 164
  108.300 1158417.0 286
  121.200 1767328.5 437
  122.200 4044558.5 999
  123.100 19802.0 5
//