ACCESSION: MSBNK-IPB_Halle-PB005741
RECORD_TITLE: Rotenone; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+
DATE: 2016.01.19 (Created 2009.02.18, modified 2013.06.04)
AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 2241
COMMENT: CONFIDENCE confident structure

CH$NAME: Rotenone
CH$NAME: (2R,6aS,12aS)-1,2,6,6a,12,12a-hexahydro-2-isopropenyl-8,9-dimethoxychromeno[3,4-b]furo(2,3-h)chromen-6-one
CH$COMPOUND_CLASS: Natural Product; Flavonoids
CH$FORMULA: C₂₃H₂₂O₆
CH$EXACT_MASS: 394.14164
CH$SMILES: CC(=C)[C@H]1CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC
CH$IUPAC: InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1
CH$LINK: INCHIKEY JUVIOZPCNVVQFO-HBGVWJBISA-N
CH$LINK: PUBCHEM CID:6758
CH$LINK: COMPTOX DTXSID6021248

AC$INSTRUMENT: micrOTOF-Q
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0002-0009000000-358453a180ad1eac44bb
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  167.068 20.040 1
  179.067 10.020 0
  189.088 10.020 0
  192.075 70.140 6
  193.080 10.020 0
  203.067 50.100 4
  213.087 210.421 20
  214.091 20.040 1
  241.081 130.261 12
  242.085 10.020 0
  367.148 140.281 13
  368.150 30.060 2
  377.130 10.020 0
  394.809 10.020 0
  394.888 10.020 0
  395.142 10000.000 999
  395.550 10.020 0
  396.146 1903.808 189
  397.149 80.160 7
//