MassBank Record: KO001077



 Homogentisic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001077
RECORD_TITLE: Homogentisic 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 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$LINK: PUBCHEM SID:3825
AC$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$FOCUSED_ION: PRECURSOR_M/Z 167 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-00di-0900000000-12e330dc18f0b128b961 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 59.200 39604.0 1 78.900 128713.0 2 83.200 94059.5 1 95.100 39604.0 1 101.200 24752.5 1 102.000 118812.0 2 108.000 3792083.0 51 120.900 69307.0 1 122.300 9079217.0 121 123.100 74693144.0 999 124.100 153465.5 2 150.800 29703.0 1 152.100 836634.5 11 167.400 970298.0 13 //