ACCESSION: MSBNK-RIKEN_NPDepo-NGA00769
RECORD_TITLE: Rotenone; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03dl-0950000000-03f9d22fc5391b7e8fc4
PK$NUM_PEAK: 169
PK$PEAK: m/z int. rel.int.
  138.4 1.17 1
  138.5 2.56 2
  138.6 4.99 4
  138.7 8.68 8
  138.8 13.6 13
  138.9 18.83 18
  139.0 22.69 22
  139.1 24.01 23
  139.2 22.89 22
  139.3 19.78 19
  139.4 14.71 14
  139.5 8.35 8
  139.6 2.72 2
  146.6 1.96 1
  146.7 3.55 3
  146.8 5.77 5
  146.9 8.02 8
  147.0 9.55 9
  147.1 9.93 9
  147.2 9.09 9
  147.3 7.12 7
  147.4 4.43 4
  150.7 2.64 2
  150.8 3.92 3
  150.9 5.15 5
  151.0 5.93 5
  151.1 6.13 6
  151.2 5.78 5
  151.3 4.86 4
  151.4 3.42 3
  160.7 2.7 2
  160.8 4.32 4
  160.9 6.08 6
  161.0 7.35 7
  161.1 7.67 7
  161.2 7.05 7
  161.3 5.72 5
  161.4 4.0 3
  166.4 1.59 1
  166.5 2.94 2
  166.6 5.13 5
  166.7 8.46 8
  166.8 12.82 12
  166.9 17.49 17
  167.0 21.3 21
  167.1 23.22 23
  167.2 22.76 22
  167.3 19.81 19
  167.4 14.55 14
  167.5 8.03 8
  167.6 2.39 2
  178.5 3.33 3
  178.6 4.65 4
  178.7 8.14 8
  178.8 14.51 14
  178.9 22.46 22
  179.0 28.94 28
  179.1 31.44 31
  179.2 29.6 29
  179.3 24.4 24
  179.4 17.0 16
  179.5 8.94 8
  179.6 2.53 2
  188.5 2.76 2
  188.6 4.05 4
  188.7 6.24 6
  188.8 9.98 9
  188.9 14.78 14
  189.0 18.87 18
  189.1 20.7 20
  189.2 19.99 19
  189.3 17.21 17
  189.4 12.71 12
  189.5 7.25 7
  189.6 2.46 2
  190.4 1.72 1
  190.5 2.87 2
  190.6 4.45 4
  190.7 7.29 7
  190.8 12.07 12
  190.9 18.02 18
  191.0 22.94 22
  191.1 24.98 24
  191.2 24.05 24
  191.3 21.29 21
  191.5 16.23 16
  191.6 19.54 19
  191.7 31.04 31
  191.8 49.65 49
  191.9 69.36 69
  192.0 83.48 83
  192.1 89.09 89
  192.2 86.55 86
  192.3 75.94 75
  192.4 57.02 56
  192.5 33.33 33
  192.6 12.99 12
  194.5 1.77 1
  194.6 3.45 3
  194.7 6.27 6
  194.8 10.21 10
  194.9 14.42 14
  195.0 17.55 17
  195.1 18.7 18
  195.2 17.68 17
  195.3 14.62 14
  195.4 9.92 9
  195.5 4.83 4
  195.6 1.09 1
  197.7 2.45 2
  197.8 3.77 3
  197.9 5.31 5
  198.0 6.87 6
  198.1 8.01 8
  198.2 8.13 8
  198.3 6.9 6
  198.4 4.62 4
  198.5 2.23 2
  202.3 1.16 1
  202.4 2.53 2
  202.5 4.74 4
  202.6 8.78 8
  202.7 16.05 16
  202.8 26.43 26
  202.9 37.27 37
  203.0 44.96 44
  203.1 47.6 47
  203.2 45.27 45
  203.3 38.37 38
  203.4 27.5 27
  203.5 14.99 14
  203.6 4.83 4
  212.2 1.14 1
  212.3 2.91 2
  212.4 6.0 5
  212.5 9.96 9
  212.6 15.46 15
  212.7 25.8 25
  212.8 44.18 44
  212.9 68.17 68
  213.0 89.38 89
  213.1 100.0 99
  213.2 98.02 97
  213.3 84.93 84
  213.4 62.72 62
  213.5 35.85 35
  213.6 12.59 12
  213.7 0.61 0
  240.5 2.13 2
  240.6 3.71 3
  240.7 6.03 6
  240.8 9.12 9
  240.9 12.45 12
  241.0 15.11 15
  241.1 16.28 16
  241.2 15.7 15
  241.3 13.38 13
  241.4 9.49 9
  241.5 4.9 4
  241.6 1.2 1
  394.7 2.56 2
  394.8 4.21 4
  394.9 6.02 6
  395.0 7.54 7
  395.1 8.61 8
  395.2 9.13 9
  395.3 8.69 8
  395.4 6.89 6
  395.5 4.09 4
//