MassBank Record: PB005742



 Rotenone; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=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$LINK: PUBCHEM CID:6758
AC$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 //