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MassBank Record: BML00720

Rotenone; LC-ESI-QTOF; MS2; CE 40 ev; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: BML00720
RECORD_TITLE: Rotenone; LC-ESI-QTOF; MS2; CE 40 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$SMILES: CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC
CH$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
CH$LINK: CAS 83-79-4
CH$LINK: CHEMSPIDER 4923
CH$LINK: PUBCHEM CID:5102
CH$LINK: INCHIKEY JUVIOZPCNVVQFO-UHFFFAOYSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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$FOCUSED_ION: BASE_PEAK 191
MS$FOCUSED_ION: PRECURSOR_M/Z 395.1489
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-01ow-0900000000-ec6634f7e3cd1eac672b
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  105.0705 41 82
  107.0521 36 72
  121.0665 31 62
  122.0671 25 50
  123.0412 20 40
  124.0503 59 118
  131.0461 35 70
  133.0338 51 102
  133.0656 34 68
  135.0385 24 48
  135.0711 22 44
  139.0747 112 225
  147.0423 142 285
  147.0837 53 106
  148.0477 46 92
  151.0743 175 351
  152.0449 35 70
  157.0619 40 80
  159.0389 47 94
  160.0438 51 102
  161.0232 85 171
  161.0589 94 189
  161.0945 34 68
  162.0648 43 86
  165.0898 36 72
  169.0641 32 64
  170.074 79 158
  171.0729 31 62
  176.0448 31 62
  177.0519 183 367
  178.0548 31 62
  178.0655 28 56
  179.0682 85 171
  181.0546 50 100
  191.0668 498 999
  191.101 40 80
  192.0702 84 169
  192.0842 33 66
  195.0802 327 656
  197.0531 21 42
  198.0679 124 249
  203.067 54 108
  213.0892 203 407
  219.0662 20 40
  241.0837 22 44
//

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