ACCESSION: MSBNK-IPB_Halle-PB006263
RECORD_TITLE: Resveratrol; LC-ESI-QTOF; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-0910000000-2cac03dc9e9b045fdf23
PK$NUM_PEAK: 175
PK$PEAK: m/z int. rel.int.
  103.223 10.010 0
  105.067 10.010 0
  107.048 280.280 27
  108.050 10.010 0
  110.032 10.010 0
  115.054 370.370 36
  116.075 10.010 0
  117.031 10.010 0
  117.065 90.090 8
  117.078 10.010 0
  117.934 10.010 0
  119.048 420.420 41
  120.036 10.010 0
  120.057 1201.201 119
  121.029 670.671 66
  121.063 50.050 4
  122.027 20.020 1
  123.044 540.540 53
  124.010 10.010 0
  124.055 20.020 1
  126.042 10.010 0
  126.787 10.010 0
  127.053 150.150 14
  128.061 180.180 17
  129.068 310.310 30
  129.116 10.010 0
  130.076 80.080 7
  131.048 280.280 27
  131.087 190.190 18
  131.927 10.010 0
  132.055 90.090 8
  132.086 40.040 3
  133.065 90.090 8
  134.036 10.010 0
  134.065 30.030 2
  134.436 10.010 0
  135.043 3613.613 360
  136.050 1701.702 169
  137.020 60.060 5
  137.042 10.010 0
  137.057 110.110 10
  139.055 150.150 14
  139.729 10.010 0
  140.058 50.050 4
  141.069 1411.411 140
  142.072 120.120 11
  143.064 10.010 0
  144.055 410.410 40
  144.111 30.030 2
  145.064 1011.011 100
  145.079 10.010 0
  145.096 30.030 2
  145.923 10.010 0
  146.074 90.090 8
  146.923 10.010 0
  146.956 10.010 0
  147.045 270.270 26
  147.651 10.010 0
  148.049 10.010 0
  150.065 10.010 0
  151.057 50.050 4
  152.061 430.430 42
  152.918 10.010 0
  153.069 2252.252 224
  154.075 770.771 76
  155.084 2082.082 207
  155.122 10.010 0
  156.088 150.150 14
  156.741 10.010 0
  156.948 10.010 0
  157.064 660.661 65
  158.073 290.290 28
  159.078 520.520 51
  159.097 20.020 1
  160.052 280.280 27
  161.023 10.010 0
  161.060 230.230 22
  163.050 70.070 6
  163.582 10.010 0
  163.934 10.010 0
  163.980 10.010 0
  164.065 100.100 9
  164.925 10.010 0
  164.971 10.010 0
  165.069 10000.000 999
  165.150 40.040 3
  165.186 30.030 2
  165.210 10.010 0
  165.248 10.010 0
  165.748 10.010 0
  166.071 1461.461 145
  167.067 60.060 5
  168.054 940.941 93
  168.986 10.010 0
  169.063 450.450 44
  170.070 70.070 6
  171.044 130.130 12
  171.077 60.060 5
  172.044 50.050 4
  172.086 40.040 3
  173.061 320.320 31
  173.091 10.010 0
  174.056 10.010 0
  174.090 20.020 1
  175.045 10.010 0
  176.064 10.010 0
  177.951 10.010 0
  179.047 10.010 0
  181.063 1361.361 135
  182.071 970.971 96
  182.140 20.020 1
  183.079 2702.703 269
  184.083 470.470 46
  184.105 10.010 0
  185.059 130.130 12
  185.132 10.010 0
  186.066 210.210 20
  187.071 280.280 27
  188.081 20.020 1
  188.101 20.020 1
  192.055 70.070 6
  192.463 10.010 0
  193.064 1021.021 101
  194.068 520.520 51
  194.139 10.010 0
  195.074 150.150 14
  196.047 100.100 9
  197.057 210.210 20
  197.093 10.010 0
  198.062 90.090 8
  199.074 610.611 60
  200.079 100.100 9
  201.086 210.210 20
  202.092 10.010 0
  209.055 140.140 13
  210.065 980.981 97
  210.096 10.010 0
  210.152 20.020 1
  210.869 10.010 0
  211.074 1971.972 196
  211.149 10.010 0
  211.281 10.010 0
  211.314 10.010 0
  212.080 710.711 70
  212.164 10.010 0
  213.055 340.340 33
  214.060 300.300 29
  215.069 10.010 0
  219.049 10.010 0
  226.057 30.030 2
  227.068 430.430 42
  227.092 10.010 0
  227.170 10.010 0
  228.075 490.490 48
  228.141 10.010 0
  229.083 640.641 63
  230.086 80.080 7
  230.930 10.010 0
  231.093 30.030 2
  240.057 10.010 0
  241.572 10.010 0
  252.355 10.010 0
  256.936 10.010 0
  263.904 10.010 0
  276.579 10.010 0
  290.046 10.010 0
  313.102 10.010 0
  357.678 10.010 0
  370.852 10.010 0
  385.850 10.010 0
  424.196 10.010 0
  491.078 10.010 0
  535.609 10.010 0
  565.663 20.020 1
  573.603 10.010 0
//