MassBank Record: KO000891



 Gallic acid; LC-ESI-QQ; MS2; CE:40 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000891
RECORD_TITLE: Gallic acid; LC-ESI-QQ; MS2; CE:40 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 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 169 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-004i-9300000000-63bfcc112fc600a150de PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 41.100 202970.5 67 42.900 64356.5 21 44.900 44554.5 15 51.100 950496.0 314 53.200 217822.0 72 54.800 29703.0 10 63.100 49505.0 16 67.100 366337.0 121 69.200 950496.0 314 79.300 3019805.0 999 80.100 103960.5 34 81.000 257426.0 85 83.400 79208.0 26 94.700 178218.0 59 97.200 361386.5 120 107.200 163366.5 54 108.000 183168.5 61 123.200 331683.5 110 124.000 1158417.0 383 125.100 1024753.5 339 //