ACCESSION: MSBNK-RIKEN_NPDepo-NGA00770
RECORD_TITLE: Rotenone; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-0002-0569000000-3c79af4bf05fb9576a22
PK$NUM_PEAK: 103
PK$PEAK: m/z int. rel.int.
  166.6 1.66 1
  166.7 3.14 3
  166.8 5.36 5
  166.9 7.88 7
  167.0 9.9 9
  167.1 10.72 10
  167.2 10.17 10
  167.3 8.44 8
  167.4 5.91 5
  167.5 3.12 3
  178.6 1.74 1
  178.7 2.89 2
  178.8 5.16 5
  178.9 7.96 7
  179.0 10.08 10
  179.1 10.76 10
  179.2 10.07 10
  179.3 8.37 8
  179.4 5.9 5
  179.5 3.12 3
  188.7 2.4 2
  188.8 4.06 4
  188.9 6.37 6
  189.0 8.52 8
  189.1 9.72 9
  189.2 9.73 9
  189.3 8.61 8
  189.4 6.49 6
  189.5 3.79 3
  191.5 5.2 5
  191.6 6.34 6
  191.7 10.01 9
  191.8 16.61 16
  191.9 24.5 24
  192.0 30.95 30
  192.1 33.96 33
  192.2 32.83 32
  192.3 27.73 27
  192.4 19.58 19
  192.5 10.58 10
  192.6 3.7 3
  202.5 1.85 1
  202.6 3.12 3
  202.7 5.57 5
  202.8 9.41 9
  202.9 13.6 13
  203.0 16.55 16
  203.1 17.55 17
  203.2 16.93 16
  203.3 14.85 14
  203.4 11.09 11
  203.5 6.22 6
  203.6 1.95 1
  212.3 1.16 1
  212.4 2.7 2
  212.5 4.7 4
  212.6 7.25 7
  212.7 11.65 11
  212.8 19.42 19
  212.9 29.87 29
  213.0 39.45 39
  213.1 44.48 44
  213.2 43.94 43
  213.3 38.83 38
  213.4 30.06 30
  213.5 18.77 18
  213.6 7.85 7
  213.7 0.95 0
  240.6 1.97 1
  240.7 3.44 3
  240.8 6.17 6
  240.9 9.45 9
  241.0 11.85 11
  241.1 12.48 12
  241.2 11.54 11
  241.3 9.61 9
  241.4 7.0 6
  241.5 4.04 4
  241.6 1.48 1
  366.7 1.86 1
  366.8 3.0 2
  366.9 4.4 4
  367.0 5.65 5
  367.1 6.38 6
  367.2 6.5 6
  367.3 5.98 5
  367.4 4.74 4
  367.5 2.89 2
  394.3 1.59 1
  394.4 3.72 3
  394.5 7.7 7
  394.6 14.81 14
  394.7 27.07 27
  394.8 45.32 45
  394.9 66.75 66
  395.0 85.74 85
  395.1 97.51 97
  395.2 100.0 99
  395.3 92.13 92
  395.4 73.13 73
  395.5 46.01 45
  395.6 19.37 19
  395.7 2.52 2
//