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MassBank Record: PB003661

Resveratrol; LC-ESI-QQ; MS2; CE:20 eV; [M-H]-

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

ACCESSION: PB003661
RECORD_TITLE: Resveratrol; LC-ESI-QQ; MS2; CE:20 eV; [M-H]-
DATE: 2016.01.19 (Created 2009.04.22, modified 2013.06.04)
AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 2901
COMMENT: CONFIDENCE confident structure

CH$NAME: Resveratrol
CH$NAME: 5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol
CH$COMPOUND_CLASS: Natural Product; Stilbenes
CH$FORMULA: C14H12O3
CH$EXACT_MASS: 228.07864
CH$SMILES: C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O
CH$IUPAC: InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
CH$LINK: INCHIKEY LUKBXSAWLPMMSZ-OWOJBTEDSA-N
CH$LINK: PUBCHEM CID:445154
CH$LINK: COMPTOX DTXSID4031980

AC$INSTRUMENT: TSQ QUANTUM AM
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004r-0950000000-8e44b9aa58ac75282058
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  107.000 10.432 0
  115.000 30.960 2
  116.000 13.744 0
  117.000 90.646 8
  119.000 137.222 12
  141.000 421.615 41
  143.000 3769.117 375
  145.000 212.337 20
  155.000 25.051 1
  156.000 30.796 2
  157.000 773.443 76
  159.000 1188.090 117
  161.000 29.405 1
  165.000 49.163 3
  167.000 67.332 5
  168.000 69.192 5
  170.000 30.954 2
  180.000 13.117 0
  181.000 370.101 36
  182.000 575.946 56
  183.000 1750.303 174
  184.000 88.108 7
  185.000 7694.020 768
  197.000 10.650 0
  199.000 49.440 3
  209.000 99.997 8
  211.000 17.423 0
  212.000 197.561 18
  225.000 291.848 28
  226.000 32.210 2
  227.000 10000.000 999
//

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