ACCESSION: MSBNK-IPB_Halle-PB000643
RECORD_TITLE: Resveratrol; LC-ESI-QTOF; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0aou-3900000000-bb14be278509155e8ce6
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  43.017 174.877 16
  55.018 553.559 54
  65.037 877.378 86
  67.053 210.359 20
  68.996 1147.992 113
  71.011 120.507 11
  77.037 2192.037 218
  79.052 1425.300 141
  81.032 482.382 47
  91.053 5775.194 576
  92.059 254.863 24
  93.033 133.897 12
  95.049 681.818 67
  105.049 349.190 33
  107.049 10000.000 999
  108.053 331.818 32
  109.028 290.345 28
  110.036 119.098 10
  111.044 137.315 12
  115.054 772.375 76
  117.069 138.020 12
  119.050 755.814 74
  120.058 1542.636 153
  121.029 766.032 75
  123.043 357.294 34
  127.052 218.464 20
  128.060 419.662 40
  129.069 467.583 45
  131.050 315.610 30
  135.044 626.498 61
  136.052 494.010 48
  139.051 208.844 19
  141.066 770.613 76
  144.052 365.046 35
  145.060 548.273 53
  152.058 570.472 56
  153.066 1538.055 152
  154.074 522.199 51
  155.080 887.245 87
  157.063 227.097 21
  164.061 536.998 52
  165.069 5334.743 532
  166.074 430.937 42
  168.056 485.201 47
  169.065 139.077 12
  181.066 996.124 98
  182.074 458.069 44
  183.081 314.412 30
  193.071 163.953 15
  194.074 142.706 13
  210.072 203.030 19
  211.081 120.860 11
//