ACCESSION: MSBNK-Washington_State_Univ-BML00711
RECORD_TITLE: Rotenone; LC-ESI-QTOF; MS2; CE 20 ev; [M+H]+
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 1.283

CH$NAME: Rotenone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₃H₂₂O₆
CH$EXACT_MASS: 394.141638
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$LINK: PUBCHEM CID:6758
CH$LINK: INCHIKEY JUVIOZPCNVVQFO-HBGVWJBISA-N

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.447
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 213
MS$FOCUSED_ION: PRECURSOR_M/Z 395.1489
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-01p7-0951000000-e578fa541dd65fd93e85
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  139.0729 140 364
  147.0449 26 68
  151.0706 41 107
  161.0948 24 62
  167.0695 178 463
  177.047 24 62
  179.0689 103 268
  189.0798 31 81
  189.0924 106 276
  191.0671 54 140
  192.0769 302 786
  192.1106 24 62
  193.0837 42 109
  195.0769 72 187
  203.0664 144 375
  213.0902 384 999
  220.0643 27 70
  241.0847 95 247
  367.1418 32 83
  395.1457 212 552
//