ACCESSION: MSBNK-IPB_Halle-PB003662
RECORD_TITLE: Resveratrol; LC-ESI-QQ; MS2; CE:25 eV; [M-H]-
DATE: 2016.01.19 (Created 2009.04.22, modified 2013.06.04)
AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 2901
COMMENT: CONFIDENCE confident structure

CH$NAME: Resveratrol
CH$NAME: 5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol
CH$COMPOUND_CLASS: Natural Product; Stilbenes
CH$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$INSTRUMENT: TSQ QUANTUM AM
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000f-0900000000-2b750fcfd933ce8809f2
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  41.000 41.874 3
  81.000 10.687 0
  93.000 43.225 3
  107.000 21.669 1
  115.000 202.918 19
  117.000 525.463 51
  119.000 225.573 21
  129.000 19.208 0
  139.000 20.396 1
  140.000 27.811 1
  141.000 355.444 34
  142.000 13.147 0
  143.000 10000.000 999
  144.000 11.331 0
  145.000 254.566 24
  151.000 10.335 0
  152.000 11.189 0
  153.000 22.823 1
  155.000 107.112 9
  156.000 120.846 11
  157.000 1060.259 105
  159.000 1327.472 131
  161.000 70.325 6
  163.000 18.521 0
  165.000 27.126 1
  167.000 145.094 13
  168.000 82.628 7
  170.000 109.554 9
  180.000 220.436 21
  181.000 1252.877 124
  182.000 1606.068 159
  183.000 1240.432 123
  184.000 253.576 24
  185.000 6321.836 631
  195.000 17.647 0
  196.000 26.639 1
  197.000 21.583 1
  198.000 22.134 1
  199.000 49.083 3
  208.000 39.391 2
  209.000 45.379 3
  212.000 63.555 5
  224.000 13.624 0
  225.000 246.302 23
  226.000 34.944 2
  227.000 1969.671 195
//