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MassBank Record: PM000401

Gallic acid; LC-ESI-QQ; MS2

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

ACCESSION: PM000401
RECORD_TITLE: Gallic acid; LC-ESI-QQ; MS2
DATE: 2006.04.20
AUTHORS: Sanchez-Rabaneda F, et al.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2012 Plant Science Center, RIKEN
PUBLICATION: Sánchez-Rabaneda, F.; Jáuregui, O.; Casals, I.; Andrés-Lacueva, C.; Izquierdo-Pulido, M.; Lamuela-Raventós, R. M. Liquid Chromatographic/Electrospray Ionization Tandem Mass Spectrometric Study of the Phenolic Composition of Cocoa (Theobroma Cacao). Journal of Mass Spectrometry 2003, 38 (1), 35–42. DOI:10.1002/jms.395
COMMENT: 726

CH$NAME: Gallic acid
CH$COMPOUND_CLASS: CLASS1 Phenylpropanoid CLASS2 Phenylpropanoid monomer CLASS3 Gallic acid
CH$FORMULA: C7H6O5
CH$EXACT_MASS: 170.12
CH$SMILES: O=C(O)c1cc(O)c(O)c(O)c1
CH$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: INCHIKEY LNTHITQWFMADLM-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:370
CH$LINK: COMPTOX DTXSID0020650
SP$SAMPLE: Theobroma cacao

AC$INSTRUMENT: Agilent (Waldbronn, Germany) Model 1100; API 3000 triple-quadrupole mass spectrometer (Perkin-Elmer Sciex, Concord, ON, Canada)
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY -20
AC$CHROMATOGRAPHY: SOLVENT H2O/NH3CN/HCOOH

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

PK$SPLASH: splash10-016r-0900000000-77ddea1978f113d3b56e
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  125.0 80.0 799
  169.0 100.0 999
//

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