ACCESSION: MSBNK-Keio_Univ-KO001078
RECORD_TITLE: Homogentisic 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 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 30 V

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

PK$SPLASH: splash10-00di-0900000000-4bd53b0472edd31e8609
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  67.200 34653.5 1
  69.400 19802.0 1
  79.000 54455.5 1
  80.000 59406.0 2
  83.000 128713.0 3
  94.900 89109.0 2
  102.300 59406.0 2
  107.100 19802.0 1
  107.900 12222784.5 312
  111.100 9901.0 1
  121.200 212871.5 5
  121.900 39103999.5 999
  123.200 12970310.0 331
  124.200 163366.5 4
  152.400 188119.0 5
  167.100 9901.0 1
//