ACCESSION: MSBNK-Keio_Univ-KO000890
RECORD_TITLE: Gallic acid; LC-ESI-QQ; MS2; CE:30 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 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 169
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-5900000000-bf4cb2a480d9abb570d4
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  41.200 158416.0 12
  44.900 24752.5 2
  51.000 311881.5 23
  53.200 336634.0 25
  55.000 84158.5 6
  56.800 24752.5 2
  58.800 19802.0 1
  63.000 89109.0 7
  66.900 94059.5 7
  68.900 1435645.0 105
  79.100 4267331.0 312
  81.100 1757427.5 129
  83.200 247525.0 18
  86.600 19802.0 1
  95.200 118812.0 9
  96.900 1772279.0 130
  107.100 1193070.5 87
  107.700 153465.5 11
  111.800 19802.0 1
  123.000 84158.5 6
  124.000 1628714.5 119
  125.000 13653479.0 999
  169.300 193069.5 14
//