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MassBank Record: KO000889

Gallic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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
//

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