ACCESSION: MSBNK-RIKEN_NPDepo-NGA00771
RECORD_TITLE: Rotenone; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-0002-0009000000-fafbb256b0c8557cc461
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  191.7 2.24 2
  191.8 3.58 3
  191.9 4.92 4
  192.0 5.87 5
  192.1 6.26 6
  192.2 6.1 6
  192.3 5.33 5
  192.4 3.99 3
  212.6 1.7 1
  212.7 2.91 2
  212.8 4.78 4
  212.9 6.95 6
  213.0 8.7 8
  213.1 9.47 9
  213.2 9.13 9
  213.3 7.73 7
  213.4 5.44 5
  213.5 2.83 2
  394.2 0.62 0
  394.3 2.08 2
  394.4 4.84 4
  394.5 8.8 8
  394.6 14.65 14
  394.7 24.96 24
  394.8 42.0 41
  394.9 63.98 63
  395.0 84.68 84
  395.1 97.71 97
  395.2 100.0 99
  395.3 90.83 90
  395.4 70.56 70
  395.5 43.06 43
  395.6 17.06 17
  395.7 1.4 1
//