ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000120
RECORD_TITLE: Rotenone; LC-ESI-ITFT; MS2; CE 55 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 55eV
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$CHROMATOGRAPHY: RETENTION_TIME 1097.4 s
AC$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$SPLASH: splash10-03dl-0693000000-5718e6cf640e3d715757
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
  119.085464 1596.808838 2
  119.744858 1252.56189 2
  121.064705 2886.288818 4
  128.06218 3365.017578 5
  129.069458 1780.450073 3
  135.043915 2335.186768 3
  136.051437 3244.134766 5
  138.373138 1041.127563 2
  139.075119 11257.561523 16
  147.080444 14108.764648 20
  151.075302 5339.728516 8
  152.061493 1350.759521 2
  155.069199 1743.446289 3
  157.064804 2052.158936 3
  159.044205 2182.01709 3
  161.05983 12425.810547 18
  163.074585 3300.886963 5
  167.070435 25384.292969 37
  169.066086 1779.009644 3
  170.072617 3862.862305 6
  171.080688 8056.61084 12
  173.059357 2658.69751 4
  175.074875 7171.575684 10
  176.046707 10985.948242 16
  177.054688 17954.357422 26
  178.062988 7797.289551 11
  179.070251 79160.976562 115
  180.073868 1995.582642 3
  185.096313 6155.708984 9
  187.039871 1507.779175 2
  188.433563 1412.041626 2
  189.091232 113299.640625 165
  190.093185 2043.292847 3
  191.07045 115780.554688 168
  192.078186 265006.71875 385
  193.086594 6344.228516 9
  195.080566 79570.984375 116
  196.083725 2410.572754 4
  198.067688 27528.236328 40
  201.088699 1514.949463 2
  203.070496 166735.625 242
  204.073868 3720.510986 5
  205.085541 2098.529297 3
  207.100983 3280.649658 5
  211.076126 2384.304443 3
  212.738586 2963.418945 4
  213.091095 687684.5625 999
  213.391296 1840.288696 3
  214.09436 18541.976562 27
  215.106552 4305.53125 6
  217.085739 3430.575684 5
  219.064941 11963.713867 17
  219.525848 1144.585938 2
  220.072937 5977.049805 9
  220.40181 1245.197754 2
  220.624283 1578.709961 2
  221.118179 4109.254883 6
  223.075439 23603.464844 34
  226.062744 3448.556396 5
  229.086227 11172.783203 16
  233.117004 4125.332031 6
  241.086136 252121.25 366
  242.089233 6772.003906 10
  245.11615 2920.799561 4
  257.117401 4431.510254 6
  258.125824 2565.759766 4
  299.093018 3869.437256 6
  311.09256 8799.288086 13
  312.100739 7073.369141 10
  325.108215 1568.872803 2
  327.086365 26354.326172 38
  330.02478 1242.160278 2
  335.126465 9097.869141 13
  336.13678 7964.791504 12
  339.159637 3509.10083 5
  349.145416 3525.769287 5
  352.132324 1997.189819 3
  363.12085 1966.393555 3
  364.130951 5715.696289 8
  365.135864 2856.351562 4
  367.154175 262814.34375 382
  368.156281 10768.916016 16
  377.138428 30589.107422 44
  378.960724 1268.255005 2
  380.12561 32032.361328 47
  381.123749 1877.858521 3
  403.208862 1398.760376 2
//