MassBank Record: PB005743



 Rotenone; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB005743
RECORD_TITLE: Rotenone; LC-ESI-QTOF; MS2; CE:20 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 20 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-03dm-0795000000-228bd7c35bed240b45ad PK$NUM_PEAK: 165 PK$PEAK: m/z int. rel.int. 123.042 10.010 0 124.049 70.070 6 133.023 10.010 0 133.060 40.040 3 134.068 10.010 0 135.042 160.160 15 136.050 40.040 3 137.059 40.040 3 139.074 820.821 81 140.074 50.050 4 144.056 10.010 0 145.063 20.020 1 147.043 30.030 2 147.077 200.200 19 148.049 20.020 1 148.083 10.010 0 149.020 20.020 1 149.061 10.010 0 150.062 20.020 1 151.074 140.140 13 152.050 10.010 0 153.052 40.040 3 155.069 80.080 7 159.043 30.030 2 161.032 20.020 1 161.056 180.180 17 162.065 170.170 16 163.068 50.050 4 165.054 10.010 0 165.072 10.010 0 165.089 60.060 5 167.068 1701.702 169 168.073 90.090 8 169.062 20.020 1 171.074 80.080 7 172.084 10.010 0 173.059 10.010 0 174.058 10.010 0 175.041 20.020 1 175.073 120.120 11 176.043 50.050 4 177.052 140.140 13 178.060 130.130 12 179.068 1761.762 175 180.073 120.120 11 181.051 50.050 4 183.065 20.020 1 185.060 20.020 1 185.090 50.050 4 187.035 10.010 0 189.088 1221.221 121 190.093 130.130 12 191.067 1171.171 116 191.317 10.010 0 192.076 5605.605 559 192.149 10.010 0 192.204 10.010 0 192.226 10.010 0 193.081 1161.161 115 194.085 80.080 7 195.076 550.551 54 196.081 50.050 4 197.054 20.020 1 198.066 240.240 23 199.068 60.060 5 201.087 60.060 5 203.067 3543.544 353 204.070 360.360 35 205.044 20.020 1 205.073 10.010 0 207.066 30.030 2 207.098 20.020 1 209.094 10.010 0 211.075 40.040 3 212.084 10.010 0 213.088 10000.000 999 213.228 10.010 0 214.091 1231.231 122 215.076 40.040 3 215.101 100.100 9 216.114 10.010 0 217.085 60.060 5 218.091 20.020 1 219.062 360.360 35 220.070 550.551 54 221.078 40.040 3 221.111 110.110 10 223.072 150.150 14 224.073 10.010 0 226.065 40.040 3 227.067 60.060 5 227.096 10.010 0 229.082 210.210 20 230.082 30.030 2 231.089 10.010 0 233.111 40.040 3 241.082 3643.644 363 241.178 20.020 1 241.211 10.010 0 242.086 420.420 41 243.104 20.020 1 244.101 10.010 0 245.110 50.050 4 257.113 40.040 3 259.094 30.030 2 275.103 10.010 0 283.076 10.010 0 289.125 10.010 0 294.086 10.010 0 295.059 10.010 0 296.098 10.010 0 298.081 10.010 0 299.087 80.080 7 300.102 10.010 0 307.092 10.010 0 307.123 30.030 2 309.068 50.050 4 311.088 100.100 9 312.095 180.180 17 313.097 40.040 3 317.111 20.020 1 321.108 70.070 6 323.083 10.010 0 324.095 10.010 0 325.098 10.010 0 327.081 260.260 25 328.084 40.040 3 331.103 10.010 0 335.124 150.150 14 336.129 130.130 12 337.088 20.020 1 337.131 50.050 4 339.149 50.050 4 340.155 20.020 1 346.114 20.020 1 349.128 90.090 8 350.136 20.020 1 351.119 20.020 1 352.127 70.070 6 353.116 30.030 2 359.128 20.020 1 359.649 10.010 0 362.113 20.020 1 363.121 30.030 2 364.123 140.140 13 365.132 150.150 14 366.137 40.040 3 367.148 1591.592 158 367.269 20.020 1 368.150 360.360 35 368.239 10.010 0 369.152 10.010 0 377.133 510.510 50 378.137 80.080 7 380.121 60.060 5 381.129 10.010 0 394.806 10.010 0 395.143 7747.748 773 395.321 30.030 2 395.544 10.010 0 395.720 10.010 0 395.805 10.010 0 396.147 1681.682 167 396.325 10.010 0 397.152 80.080 7 //