MassBank Record: MSBNK-Keio_Univ-KO000891
ACCESSION: MSBNK-Keio_Univ-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$LINK: PUBCHEM
SID:4609
CH$LINK: INCHIKEY
LNTHITQWFMADLM-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID0020650
AC$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
//
system version 2.2.6-SNAPSHOT