ACCESSION: MSBNK-RIKEN_NPDepo-NGA00772
RECORD_TITLE: Rotenone; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-0002-0009000000-5792d0a2949e1c1412b8
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  394.2 0.51 0
  394.3 1.74 1
  394.4 4.18 4
  394.5 7.87 7
  394.6 13.73 13
  394.7 24.15 24
  394.8 41.14 41
  394.9 63.01 62
  395.0 84.02 83
  395.1 97.76 97
  395.2 100.0 99
  395.3 88.94 88
  395.4 65.81 65
  395.5 37.01 36
  395.6 12.59 12
  395.7 0.25 0
//