MassBank Record: KO000889



 Gallic 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: KO000889
RECORD_TITLE: Gallic 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 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 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 169 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-004i-0900000000-bdedf4b4b4fd922ec704 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 52.900 79208.0 2 59.300 19802.0 1 62.800 49505.0 1 68.900 202970.5 5 79.300 618812.5 14 81.200 1029704.0 23 83.400 64356.5 1 87.000 64356.5 1 95.000 84158.5 2 97.300 1009902.0 23 107.000 574258.0 13 109.300 29703.0 1 112.400 29703.0 1 122.800 49505.0 1 123.600 148515.0 3 125.000 44039648.0 999 126.500 34653.5 1 138.800 14851.5 1 141.300 64356.5 1 151.400 29703.0 1 167.500 24752.5 1 169.100 13658429.5 310 //