ACCESSION: MSBNK-RIKEN_NPDepo-CB000307
RECORD_TITLE: Rotenone; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant, Pyrans

CH$NAME: Rotenone
CH$COMPOUND_CLASS: Flavonoids
CH$FORMULA: C₂₃H₂₂O₆
CH$EXACT_MASS: 394.4282
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$LINK: CAS 83-79-4
CH$LINK: CHEMSPIDER 6500
CH$LINK: INCHIKEY JUVIOZPCNVVQFO-HBGVWJBISA-N
CH$LINK: PUBCHEM CID:6758

AC$INSTRUMENT: ABSciex API3200 LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0007-0009000000-25a8682d5aab703b0e27
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
  100.9000 90916.7578 70
  101.0000 98455.7422 76
  101.1000 102763.7344 80
  101.2000 82928.9766 64
  101.3000 91051.3672 70
  101.4000 58292.6250 44
  149.3000 37470.6133 28
  190.8000 73460.3828 56
  190.9000 45054.5156 34
  191.6000 39624.6250 30
  191.7000 64530.2539 49
  191.8000 55285.9844 42
  191.9000 33611.3672 25
  192.0000 33297.2500 25
  192.1000 43035.1133 32
  192.2000 53491.0156 41
  192.3000 42541.4961 32
  192.4000 47567.5039 36
  202.7000 41868.3750 32
  202.8000 30425.2480 23
  203.0000 32758.7520 24
  203.3000 30155.9941 22
  212.5000 29841.8691 22
  212.6000 70453.7578 54
  212.7000 140099.7344 109
  212.8000 80505.7734 62
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  240.6000 40073.3789 30
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  241.2000 45862.2656 35
  241.3000 33745.9961 25
  366.7000 36034.6289 27
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  395.0000 1234331.5000 973
  395.1000 1267269.6250 999
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  397.0000 106533.2422 83
  397.1000 117931.4922 92
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  397.3000 37650.1250 28
  397.4000 43932.6328 33
  411.8000 35675.6211 27
  788.5000 49362.4961 37
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  788.7000 35092.2578 26
  788.8000 41733.7383 31
  788.9000 53176.8672 40
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  789.1000 36079.5000 27
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  789.6000 32534.3789 24
  789.7000 34867.8828 26
  789.9000 48061.1250 36
  790.0000 36887.2500 28
  790.1000 46580.2422 35
  790.2000 29123.8789 21
  790.3000 28316.1191 21
  806.8000 49183.0000 37
//