ACCESSION: MSBNK-IPB_Halle-PB000661
RECORD_TITLE: Resveratrol; LC-ESI-QTOF; MS2; CE:55 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-016r-8900000000-7a10869ce89fa2c7828f
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  39.021 184.509 17
  41.037 203.873 19
  43.017 387.967 37
  51.023 512.448 50
  53.039 615.284 60
  55.018 1273.859 126
  63.021 335.615 32
  65.037 6071.922 606
  66.042 221.784 21
  67.053 557.192 54
  68.996 2533.195 252
  71.012 104.426 9
  77.036 10000.000 999
  78.042 409.405 39
  79.052 2209.544 219
  80.057 106.846 9
  81.032 1078.147 106
  89.037 543.707 53
  90.045 135.408 12
  91.053 7309.820 729
  92.058 338.520 32
  93.033 177.040 16
  94.042 390.041 38
  95.049 1986.860 197
  103.056 340.456 33
  105.045 774.551 76
  107.049 5132.088 512
  108.052 187.275 17
  115.053 3033.887 302
  116.061 381.535 37
  117.069 99.585 8
  118.041 207.261 19
  119.049 968.880 95
  120.057 673.098 66
  121.030 431.743 42
  123.043 118.949 10
  126.044 167.566 15
  127.053 724.066 71
  128.060 1798.755 178
  129.068 576.764 56
  131.049 642.462 63
  139.051 2214.385 220
  140.058 487.414 47
  141.067 520.194 51
  144.053 410.788 40
  145.060 543.568 53
  151.049 354.772 34
  152.058 3172.891 316
  153.065 2383.126 237
  154.072 404.703 39
  155.059 605.671 59
  157.062 283.748 27
  163.053 1189.488 117
  164.061 2512.448 250
  165.069 4943.983 493
  166.072 352.490 34
  168.057 440.318 43
  169.062 194.882 18
  181.065 2015.906 200
  182.071 245.297 23
//