MassBank Record: MSBNK-Keio_Univ-KO000889
ACCESSION: MSBNK-Keio_Univ-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$LINK: PUBCHEM
SID:4609
CH$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 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
//
system version 2.2.6-SNAPSHOT