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
//