ACCESSION: MSBNK-IPB_Halle-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)[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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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
//