ACCESSION: MSBNK-IPB_Halle-PB002421
RECORD_TITLE: Resveratrol; LC-ESI-QTOF; MS2; CE:15 eV; [M-H]-
DATE: 2016.01.19 (Created 2008.03.20, modified 2013.06.04)
AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 1781
COMMENT: CONFIDENCE confident structure

CH$NAME: Resveratrol
CH$NAME: 5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol
CH$COMPOUND_CLASS: Natural Product; Stilbene
CH$FORMULA: C₁₄H₁₂O₃
CH$EXACT_MASS: 228.07864
CH$SMILES: C1=CC(=CC=C1/C=C/C2=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$LINK: KEGG C03582
CH$LINK: PUBCHEM CID:445154
CH$LINK: COMPTOX DTXSID4031980

AC$INSTRUMENT: API QSTAR Pulsar i
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-0090000000-d9def7cee71fb7a40786
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  158.979 150.258 14
  185.061 157.759 14
  227.068 10000.000 999
//