ACCESSION: MSBNK-IPB_Halle-PB000642
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: 321
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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-052r-1900000000-d06e6e1c144b2d48b364
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  55.020 138.384 12
  68.998 237.466 22
  71.013 94.002 8
  79.054 143.532 13
  85.029 82.319 7
  91.055 3200.537 319
  95.051 304.163 29
  107.050 8182.632 817
  108.053 213.026 20
  109.029 270.143 26
  111.045 624.441 61
  119.050 3692.927 368
  120.058 1011.862 100
  121.029 584.602 57
  123.044 440.466 43
  131.063 228.962 21
  135.044 10000.000 999
  136.050 1289.615 127
  141.066 473.814 46
  145.060 842.659 83
  147.040 120.524 11
  151.035 149.284 13
  153.066 331.916 32
  155.082 542.972 53
  157.063 177.216 16
  159.078 309.087 29
  161.089 137.489 12
  165.068 1816.473 180
  169.064 141.159 13
  171.044 135.788 12
  173.073 279.543 26
  183.079 1741.943 173
  187.074 256.714 24
  193.066 712.847 70
  201.090 230.304 22
  211.078 875.559 86
  212.084 92.502 8
  229.087 1865.936 185
  230.091 104.454 9
//