MassBank Record: MSBNK-Keio_Univ-KO000892
ACCESSION: MSBNK-Keio_Univ-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$LINK: PUBCHEM
SID:4609
CH$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 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
//