ACCESSION: MSBNK-IPB_Halle-PB006261
RECORD_TITLE: Resveratrol; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+
DATE: 2016.01.19 (Created 2009.02.17, modified 2013.06.04)
AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 2101
COMMENT: CONFIDENCE confident structure

CH$NAME: Resveratrol
CH$NAME: 5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol
CH$COMPOUND_CLASS: Natural Product
CH$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$LINK: PUBCHEM CID:445154
CH$LINK: COMPTOX DTXSID4031980

AC$INSTRUMENT: micrOTOF-Q
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-0290000000-9742e3e8991c1c0c270d
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  107.047 10.020 0
  119.048 130.261 12
  120.057 20.040 1
  121.027 30.060 2
  123.044 20.040 1
  135.043 1853.707 184
  136.049 150.301 14
  141.069 40.080 3
  145.065 90.180 8
  153.072 20.040 1
  155.084 30.060 2
  157.065 30.060 2
  159.079 80.160 7
  160.052 10.020 0
  161.094 20.040 1
  163.940 20.040 1
  165.067 150.301 14
  166.071 20.040 1
  169.064 20.040 1
  171.042 30.060 2
  173.093 10.020 0
  181.060 10.020 0
  181.953 10.020 0
  182.071 10.020 0
  183.079 400.802 39
  184.081 30.060 2
  185.062 10.020 0
  187.072 80.160 7
  193.063 140.281 13
  194.071 20.040 1
  199.073 10.020 0
  201.090 100.200 9
  210.066 40.080 3
  211.073 771.543 76
  212.079 80.160 7
  213.055 20.040 1
  214.060 30.060 2
  227.068 70.140 6
  228.075 270.541 26
  228.890 10.020 0
  228.919 10.020 0
  229.083 10000.000 999
  229.344 10.020 0
  229.417 10.020 0
  229.988 10.020 0
  230.087 1122.245 111
  231.088 60.120 5
//