ACCESSION: MSBNK-IPB_Halle-PB002422
RECORD_TITLE: Resveratrol; LC-ESI-QTOF; MS2; CE:25 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004r-0970000000-f8c7ca07f27bfc1b8bda
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  107.048 83.928 7
  114.986 132.643 12
  117.032 118.543 10
  119.048 205.341 19
  130.981 104.642 9
  141.071 372.348 36
  143.050 2612.927 260
  145.029 176.366 16
  157.066 543.299 53
  159.082 971.300 96
  181.064 302.720 29
  182.071 448.964 43
  183.078 1247.068 123
  184.053 102.396 9
  185.057 5183.429 517
  225.057 193.112 18
  227.071 10000.000 999
//