MassBank Record: KO000575



 Gentisic 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: KO000575
RECORD_TITLE: Gentisic 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 D040

CH$NAME: 2,5-Dihydroxybenzoate CH$NAME: Hydroquinonecarboxylic acid CH$NAME: Gentisate CH$NAME: Gentisic acid CH$COMPOUND_CLASS: N/A CH$FORMULA: C7H6O4 CH$EXACT_MASS: 154.02661 CH$SMILES: Oc(c1)cc(C(O)=O)c(O)c1 CH$IUPAC: InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11) CH$LINK: CAS 490-79-9 CH$LINK: CHEBI 17189 CH$LINK: KEGG C00628 CH$LINK: NIKKAJI J6.046A CH$LINK: PUBCHEM SID:3901
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 153 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0a4i-0900000000-06431a9cf0c877732fe5 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 52.600 29703.0 2 59.100 252475.5 18 70.700 14851.5 1 79.100 29703.0 2 81.200 366337.0 26 92.600 64356.5 5 94.900 14851.5 1 107.800 4930698.0 351 109.100 14019816.0 999 111.300 19802.0 1 122.600 9901.0 1 125.200 39604.0 3 138.000 34653.5 2 152.900 3707924.5 264 //