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MassBank Record: KO000892

Gallic acid; LC-ESI-QQ; MS2; CE:50 V; [M-H]-

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

ACCESSION: 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
//

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