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MassBank Record: KO000888

Gallic acid; LC-ESI-QQ; MS2; CE:10 V; [M-H]-

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

ACCESSION: KO000888
RECORD_TITLE: Gallic acid; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-014i-0900000000-880097b21bcd57ec8f77
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  97.100 49505.0 1
  100.800 19802.0 1
  123.500 19802.0 1
  125.000 2702973.0 32
  127.100 64356.5 1
  136.900 39604.0 1
  141.300 34653.5 1
  150.600 19802.0 1
  167.100 14851.5 1
  168.600 5920798.0 70
  169.100 84975332.5 999
//

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