MassBank Record: KO000892



 Gallic acid; LC-ESI-QQ; MS2; CE:50 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000892
RECORD_TITLE: Gallic 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 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 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 169 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0g29-9100000000-fb4dc241b26c248950f7 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 41.200 262376.5 296 51.300 757426.5 854 55.300 59406.0 67 57.500 29703.0 33 67.000 564357.0 636 68.800 232673.5 262 79.000 886139.5 999 81.300 34653.5 39 95.200 366337.0 413 97.100 34653.5 39 107.700 24752.5 28 123.100 202970.5 229 124.200 292079.5 329 //