ACCESSION: MSBNK-IPB_Halle-PB006262
RECORD_TITLE: Resveratrol; LC-ESI-QTOF; MS2; CE:15 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-002r-0940000000-07826509d63ca5c6ed72
PK$NUM_PEAK: 185
PK$PEAK: m/z int. rel.int.
  101.085 10.010 0
  104.141 20.020 1
  106.926 10.010 0
  107.049 250.250 24
  111.043 80.080 7
  112.962 10.010 0
  113.213 10.010 0
  115.051 20.020 1
  115.077 10.010 0
  117.070 20.020 1
  117.932 10.010 0
  118.038 10.010 0
  119.048 790.791 78
  119.092 10.010 0
  120.056 830.831 82
  120.127 10.010 0
  121.028 520.520 51
  122.031 20.020 1
  122.063 30.030 2
  123.043 530.530 52
  124.044 30.030 2
  126.044 10.010 0
  127.054 40.040 3
  128.060 20.020 1
  128.499 10.010 0
  129.069 70.070 6
  129.099 10.010 0
  130.078 20.020 1
  130.113 10.010 0
  131.048 180.180 17
  131.082 130.130 12
  132.046 10.010 0
  133.063 100.100 9
  133.102 20.020 1
  134.145 10.010 0
  134.601 10.010 0
  134.919 10.010 0
  135.043 10000.000 999
  135.125 30.030 2
  135.234 10.010 0
  135.584 10.010 0
  136.049 2032.032 202
  136.625 10.010 0
  136.986 10.010 0
  137.023 110.110 10
  137.055 110.110 10
  138.035 10.010 0
  139.053 10.010 0
  140.069 10.010 0
  141.069 850.851 84
  141.084 10.010 0
  141.953 10.010 0
  142.002 10.010 0
  142.069 70.070 6
  143.085 120.120 11
  144.055 180.180 17
  144.953 10.010 0
  145.063 1171.171 116
  145.096 30.030 2
  145.126 10.010 0
  146.067 200.200 19
  147.042 300.300 29
  150.638 10.010 0
  152.056 80.080 7
  152.071 10.010 0
  153.069 810.811 80
  154.027 10.010 0
  154.074 180.180 17
  155.085 1271.271 126
  155.142 20.020 1
  156.088 110.110 10
  157.064 370.370 36
  158.047 10.010 0
  158.072 110.110 10
  159.079 600.601 59
  160.050 120.120 11
  160.082 110.110 10
  161.055 50.050 4
  161.093 290.290 28
  162.098 10.010 0
  163.062 10.010 0
  163.787 10.010 0
  163.938 40.040 3
  164.060 10.010 0
  164.948 10.010 0
  165.069 4574.575 456
  165.140 10.010 0
  166.073 510.510 50
  166.109 10.010 0
  167.080 30.030 2
  168.054 190.190 18
  168.073 10.010 0
  169.061 300.300 29
  169.089 10.010 0
  170.066 60.060 5
  171.042 300.300 29
  171.074 10.010 0
  172.059 10.010 0
  173.061 360.360 35
  173.096 60.060 5
  174.069 60.060 5
  174.088 20.020 1
  175.079 10.010 0
  177.064 10.010 0
  177.766 10.010 0
  181.065 290.290 28
  181.083 10.010 0
  182.068 200.200 19
  182.575 10.010 0
  183.078 4014.014 400
  183.165 10.010 0
  183.248 10.010 0
  184.082 460.460 45
  184.977 10.010 0
  185.056 160.160 15
  186.066 180.180 17
  186.883 10.010 0
  186.964 10.010 0
  187.070 650.651 64
  187.277 10.010 0
  188.072 80.080 7
  193.062 1571.572 156
  194.069 310.310 30
  195.042 10.010 0
  195.071 20.020 1
  195.865 10.010 0
  196.047 60.060 5
  197.058 120.120 11
  198.069 20.020 1
  199.073 340.340 33
  199.142 10.010 0
  200.080 110.110 10
  201.089 580.581 57
  201.157 10.010 0
  202.090 80.080 7
  209.059 90.090 8
  210.065 540.540 53
  210.140 10.010 0
  210.948 10.010 0
  211.073 4084.084 407
  211.119 10.010 0
  211.171 10.010 0
  211.508 10.010 0
  211.728 10.010 0
  211.966 10.010 0
  212.022 10.010 0
  212.078 770.771 76
  212.172 10.010 0
  213.057 230.230 22
  213.083 20.020 1
  214.061 520.520 51
  214.143 20.020 1
  215.064 40.040 3
  215.953 10.010 0
  216.016 10.010 0
  219.046 10.010 0
  225.020 20.020 1
  226.077 10.010 0
  227.000 10.010 0
  227.068 790.791 78
  227.338 10.010 0
  228.075 890.891 88
  228.145 10.010 0
  229.083 9319.319 930
  229.182 30.030 2
  229.289 10.010 0
  230.086 1251.251 124
  230.155 10.010 0
  231.055 20.020 1
  231.084 80.080 7
  231.117 10.010 0
  249.013 10.010 0
  250.933 10.010 0
  279.052 10.010 0
  281.758 10.010 0
  286.037 10.010 0
  317.059 10.010 0
  322.527 10.010 0
  323.915 10.010 0
  330.370 10.010 0
  347.239 10.010 0
  364.976 10.010 0
  393.336 10.010 0
  597.376 10.010 0
  990.990 20.020 1
//