ACCESSION: MSBNK-IPB_Halle-PB005742
RECORD_TITLE: Rotenone; LC-ESI-QTOF; MS2; CE:15 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0002-0129000000-cc8a296246aa7e1b7fec
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  135.041 10.010 0
  139.073 60.060 5
  147.042 10.010 0
  155.068 10.010 0
  161.059 10.010 0
  167.068 260.260 25
  168.073 20.020 1
  175.072 20.020 1
  179.067 240.240 23
  180.068 10.010 0
  189.088 200.200 19
  190.092 20.020 1
  191.068 130.130 12
  192.075 760.761 75
  193.082 140.140 13
  195.073 40.040 3
  198.066 10.010 0
  203.067 550.551 54
  204.070 50.050 4
  207.098 10.010 0
  213.088 1861.862 185
  214.091 190.190 18
  215.071 10.010 0
  215.096 20.020 1
  217.082 20.020 1
  219.061 60.060 5
  220.070 80.080 7
  221.115 20.020 1
  223.069 10.010 0
  229.083 20.020 1
  233.115 10.010 0
  241.082 890.891 88
  242.086 100.100 9
  245.115 10.010 0
  257.114 10.010 0
  299.086 20.020 1
  311.086 10.010 0
  312.093 20.020 1
  327.080 50.050 4
  335.117 10.010 0
  336.130 10.010 0
  339.134 10.010 0
  364.124 10.010 0
  365.137 10.010 0
  367.148 720.721 71
  368.153 120.120 11
  377.133 80.080 7
  378.138 10.010 0
  380.118 10.010 0
  394.748 10.010 0
  394.838 10.010 0
  394.927 10.010 0
  395.142 10000.000 999
  395.415 10.010 0
  395.644 10.010 0
  396.146 2012.012 200
  397.150 90.090 8
//