ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000119
RECORD_TITLE: Rotenone; LC-ESI-ITFT; MS2; CE 45 eV; [M+H]+
DATE: 2016.01.19 (Created 2012.04.11)
AUTHORS: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
LICENSE: CC BY-NC-SA
COPYRIGHT: Copyright(C) 2011 MPI for Chemical Ecology, Jena, Germany
PUBLICATION: F. Rasche, A. Svatos, R.K. Maddula, C. Boettcher and S. Boecker. Computing fragmentation trees from tandem mass spectrometry data. Anal. Chem., 2011, 83, 1243-1251 doi:10.1021/ac101825k
COMMENT: Acquisition and generation of the data is financially supported by the Max-Planck-Society

CH$NAME: Rotenone
CH$COMPOUND_CLASS: Natural Product; Benzopyran
CH$FORMULA: C₂₃H₂₂O₆
CH$EXACT_MASS: 394.14164
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$LINK: PUBCHEM CID:6758
CH$LINK: INCHIKEY JUVIOZPCNVVQFO-HBGVWJBISA-N
CH$LINK: COMPTOX DTXSID6021248

AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: ACTIVATION_PARAMETER q=0.25
AC$MASS_SPECTROMETRY: ACTIVATION_TIME 30 ms
AC$MASS_SPECTROMETRY: AUTOMATIC_GAIN_CONTROL 3.0E5
AC$MASS_SPECTROMETRY: CAPILLARY_TEMPERATURE 275 C
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 39 V
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45eV
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: RESOLUTION_SETTING 7500
AC$MASS_SPECTROMETRY: SPRAY_VOLTAGE 4.5 kV
AC$MASS_SPECTROMETRY: TUBE_LENS_VOLTAGE 140 V
AC$CHROMATOGRAPHY: COLUMN_NAME Symmetry C18 Column, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:5%, 24min:95%, 28min:95%, 28.1:5% (acetonitrile)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1096.66 s
AC$CHROMATOGRAPHY: SOLVENT A H2O(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B CH3CN(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 395.14892
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03dl-0693000000-fb2d60cf107761a6c44d
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
  120.416908 1099.984985 2
  121.064713 1964.790771 3
  128.061798 3098.034912 4
  135.043793 2883.002197 4
  136.051453 3008.458252 4
  136.965469 1234.623535 2
  137.480164 1226.656128 2
  139.075272 11187.944336 15
  143.085022 2109.257812 3
  147.080551 15661.44043 21
  149.024124 1313.512329 2
  151.075348 5247.081055 7
  155.071396 1577.412964 2
  157.065186 1719.138184 2
  159.044434 2615.274414 4
  161.059647 12843.041016 18
  163.075806 2936.69873 4
  165.070724 1545.953003 2
  167.070099 27883.998047 38
  169.064667 3663.380371 5
  170.072739 5133.682129 7
  171.080643 9608.211914 13
  173.05986 2101.33374 3
  175.075775 7352.353516 10
  176.047211 10839.067383 15
  177.054764 19534.814453 27
  178.062469 8625.424805 12
  179.070328 86583.289062 118
  180.075287 1514.327148 2
  181.048355 2315.176758 3
  185.05983 5882.48584 8
  187.038818 1560.370361 2
  189.091187 120767.59375 165
  190.095413 2692.26123 4
  191.070389 120697.398438 165
  191.96283 1593.573853 2
  192.078171 287479.53125 393
  193.086243 7233.427734 10
  195.080399 83695.273438 114
  196.08371 1960.330933 3
  198.067703 31123.070312 43
  199.038315 1933.659302 3
  201.089706 1938.486328 3
  203.07045 176178.9375 241
  203.394714 1310.907837 2
  204.073639 3586.253174 5
  207.100815 2185.763916 3
  211.075851 1667.69812 2
  213.091034 731372.1875 999
  213.441559 2174.336914 3
  214.093887 19507.771484 27
  215.106644 3326.573486 5
  217.086136 4086.759521 6
  219.064941 13304.107422 18
  220.072861 6848.205566 9
  221.117294 4571.396973 6
  223.0755 24399.097656 33
  225.552429 1216.203125 2
  226.062256 3649.929932 5
  229.085831 11021.526367 15
  233.117096 4390.63916 6
  240.922852 1919.392822 3
  241.08609 269434.40625 368
  242.090057 8795.978516 12
  243.102463 1611.686646 2
  245.117233 4044.803223 6
  257.116852 4950.871094 7
  258.124756 4171.628906 6
  273.153076 1212.540039 2
  299.090546 4721.942871 6
  302.393829 1716.080933 2
  305.906342 1308.340454 2
  307.138 1397.435791 2
  311.091095 7781.95752 11
  312.099121 7420.579102 10
  313.108093 1388.390015 2
  316.111755 1082.959717 1
  317.116852 1353.15271 2
  321.147491 1167.828857 2
  327.086334 28781.296875 39
  335.127502 11579.84082 16
  336.135742 9823.110352 13
  339.1604 2773.975098 4
  349.144104 2025.447021 3
  353.101105 1652.358032 2
  357.302338 1093.469971 1
  364.131989 4867.040527 7
  365.140778 1822.646362 2
  366.854889 1886.061523 3
  367.154053 287260.46875 392
  368.157898 11795.391602 16
  377.138153 31653.720703 43
  378.140594 1502.50769 2
  380.125732 32615.566406 45
  396.15213 42997.015625 59
  403.456177 1249.442505 2
//