MassBank Record: KO000888



 Gallic acid; LC-ESI-QQ; MS2; CE:10 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000888
RECORD_TITLE: Gallic acid; LC-ESI-QQ; MS2; CE:10 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 G049

CH$NAME: Gallate CH$NAME: Pyrogallol-5-carboxylic acid CH$NAME: 3,4,5-Trihydroxybenzoate CH$NAME: 3,4,5-Trihydroxybenzoic acid CH$NAME: Gallic acid CH$COMPOUND_CLASS: N/A CH$FORMULA: C7H6O5 CH$EXACT_MASS: 170.02152 CH$SMILES: OC(=O)c(c1)cc(O)c(O)c(O)1 CH$IUPAC: InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12) CH$LINK: CAS 149-91-7 CH$LINK: CHEBI 30778 CH$LINK: KEGG C01424 CH$LINK: NIKKAJI J7.408J CH$LINK: PUBCHEM SID:4609
AC$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 10 V
MS$FOCUSED_ION: PRECURSOR_M/Z 169 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-014i-0900000000-880097b21bcd57ec8f77 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 97.100 49505.0 1 100.800 19802.0 1 123.500 19802.0 1 125.000 2702973.0 32 127.100 64356.5 1 136.900 39604.0 1 141.300 34653.5 1 150.600 19802.0 1 167.100 14851.5 1 168.600 5920798.0 70 169.100 84975332.5 999 //