ACCESSION: MSBNK-Washington_State_Univ-BML00702
RECORD_TITLE: Rotenone; LC-ESI-QTOF; MS2; CE 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$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$FOCUSED_ION: BASE_PEAK 395
MS$FOCUSED_ION: PRECURSOR_M/Z 395.1489
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0002-0329000000-325f433c2f380e57bdbe
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  124.0556 20 13
  139.0764 25 16
  167.0722 29 19
  179.072 65 42
  189.0922 31 20
  191.0641 81 53
  192.077 268 175
  193.085 53 35
  195.0765 26 17
  203.0618 65 42
  213.0898 276 180
  241.0826 95 62
  321.1049 27 18
  335.1292 21 14
  367.1521 84 55
  395.1466 1530 999
//