ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000121
RECORD_TITLE: Rotenone; LC-ESI-ITFT; MS2; CE 70 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 70eV
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$CHROMATOGRAPHY: RETENTION_TIME 1098.13 s
AC$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$SPLASH: splash10-03dl-0693000000-0e5df9ae944ec77aec31
PK$NUM_PEAK: 91
PK$PEAK: m/z int. rel.int.
  116.089996 1172.98938 2
  121.064186 2266.741943 4
  124.05143 1344.535278 2
  125.285995 1392.100952 2
  128.062256 2466.20874 4
  132.698441 995.034668 2
  133.028259 1999.762573 3
  134.799759 1223.093506 2
  135.043793 3231.475586 5
  136.052231 1789.709839 3
  139.075089 9215.195312 15
  147.080475 15986.821289 27
  151.075211 6276.403809 11
  159.044281 2441.25293 4
  161.059677 11342.722656 19
  163.076523 1715.910278 3
  165.623489 1215.554077 2
  167.070282 20007.0625 34
  170.072479 4944.000488 8
  171.080383 8445.452148 14
  172.00441 1077.865356 2
  173.060516 1865.345947 3
  175.075272 5324.96582 9
  176.047058 10233.242188 17
  177.054825 15863.452148 27
  177.528992 1393.766113 2
  178.06311 5466.784668 9
  179.070282 68355.148438 115
  185.059921 5151.729492 9
  188.775543 1142.825439 2
  189.091232 97230.804688 163
  190.0979 2125.855225 4
  191.070419 98998.875 166
  192.078201 237551.859375 399
  192.191986 1432.126709 2
  193.086716 7903.553711 13
  195.080505 72547.53125 122
  196.273819 1304.253662 2
  198.067719 26132.742188 44
  201.092392 1876.818726 3
  203.070496 142527.53125 240
  205.089325 1536.685059 3
  207.104431 1810.27832 3
  210.538391 1048.027954 2
  211.077667 2140.768066 4
  212.741135 2870.668457 5
  213.091064 594309.9375 999
  214.094696 9559.737305 16
  215.105743 2963.059814 5
  217.085754 2689.442871 5
  219.065292 8607.569336 14
  220.073013 5314.887207 9
  220.630432 1253.357544 2
  221.117004 3529.004639 6
  223.075653 21494.005859 36
  226.060852 2677.882324 5
  229.08606 8927.418945 15
  232.649811 1266.737427 2
  233.116776 3208.282471 5
  240.661469 1478.859131 2
  240.924255 1865.945679 3
  241.086151 215603.765625 362
  241.356125 1200.665161 2
  242.089828 3307.335693 6
  243.10318 1347.330078 2
  245.118759 2573.394531 4
  257.11676 3731.499512 6
  258.121796 1913.644165 3
  287.890686 1239.131836 2
  294.09848 1086.521484 2
  299.09137 3703.481201 6
  301.09433 1152.486694 2
  303.75705 1301.333862 2
  309.85556 1335.822632 2
  311.092682 8460.331055 14
  312.099792 6435.652832 11
  314.016724 1185.75061 2
  324.53244 1159.54248 2
  327.086517 22605.226562 38
  335.127838 8979.356445 15
  336.13501 7855.52832 13
  339.119904 2937.224854 5
  349.140259 1790.260498 3
  352.128357 2602.640625 4
  353.139709 1932.632568 3
  364.131989 3790.440186 6
  365.140228 2955.656006 5
  367.154114 224462.5 377
  368.155914 4383.673828 7
  377.138184 26711.398438 45
  380.125641 25854.177734 43
//