ACCESSION: MSBNK-IPB_Halle-PB002424
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: 1781
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014l-0900000000-c856c7fa9653868e5785
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  64.999 112.468 10
  65.035 253.442 24
  89.035 102.133 9
  93.031 1347.101 133
  114.045 130.250 12
  115.053 8223.773 821
  116.024 281.753 27
  117.032 4618.964 460
  119.048 1964.320 195
  129.069 84.681 7
  130.039 79.833 6
  139.054 210.781 20
  141.034 449.292 43
  142.041 198.371 18
  143.050 10000.000 999
  152.065 94.687 8
  156.059 308.319 29
  157.066 278.263 26
  167.050 408.571 39
  169.065 199.729 18
  180.056 718.829 70
  181.063 320.535 31
  182.069 114.078 10
  183.042 251.115 24
//