ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000117
RECORD_TITLE: Rotenone; LC-ESI-ITFT; MS2; CE 35 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35eV
AC$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 1087.28 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$SPLASH: splash10-01ow-0698000000-8f6994cc1cf72104baf0
PK$NUM_PEAK: 112
PK$PEAK: m/z int. rel.int.
111.190773 1689.474854 1
118.426918 2109.759277 2
121.064575 6663.430176 5
124.05172 3084.185303 2
128.062073 7609.056152 6
135.04393 6435.931152 5
136.051575 4157.473145 3
139.07518 20065.751953 15
143.085236 3971.472656 3
147.080368 28498.287109 22
149.024597 2370.187256 2
150.733246 1985.786255 2
151.075195 7387.811035 6
153.053513 2290.142578 2
155.070358 3457.318848 3
157.064835 2134.328369 2
159.043427 7561.79834 6
161.059692 24461.023438 19
163.038956 5906.038086 5
167.070282 47340.675781 36
168.073166 2764.858154 2
169.064896 7118.980469 5
170.073074 10700.758789 8
171.080658 18749.380859 14
173.059692 3477.686035 3
175.075089 12775.719727 10
176.046906 25124.316406 19
177.054825 35320.621094 27
178.062881 17761.294922 14
179.070251 149423.9375 115
180.073151 7461.20752 6
181.049774 4209.717773 3
184.793182 1906.832886 1
184.925552 2052.738037 2
185.059631 11889.688477 9
187.076569 2998.371582 2
189.091156 221122.015625 170
190.094406 14982.594727 11
191.070358 215295.40625 165
191.96315 3168.442871 2
192.078033 478716.4375 367
193.081635 20544.240234 16
194.088623 2332.374268 2
194.883698 2001.93042 2
195.080383 158003.015625 121
196.083771 13220.712891 10
198.067612 52357.363281 40
199.0383 3645.901855 3
201.091446 5692.45752 4
203.070389 314628.59375 241
204.073547 23053.847656 18
205.085236 3378.440918 3
207.101517 4297.61377 3
211.074997 5219.822754 4
212.741714 3704.498047 3
213.090942 1234437.75 946
213.419754 2538.200439 2
214.094193 99067.023438 76
214.428513 1830.724976 1
215.106796 6388.154297 5
217.086716 4791.180664 4
219.065063 19949.636719 15
220.072586 11115.984375 9
220.632477 2704.756836 2
221.116943 7919.487305 6
223.075378 46691.300781 36
224.078033 2834.731445 2
226.06221 5345.244629 4
229.085968 23030.158203 18
233.117645 10931.44043 8
233.629211 1928.018311 1
240.921631 3217.150879 2
241.085999 464434.09375 356
242.089142 37881.832031 29
243.102051 4022.245605 3
245.116791 8270.300781 6
257.117401 11476.8125 9
258.124542 5035.118652 4
265.109222 2271.163086 2
299.092255 9090.428711 7
300.101074 2504.391602 2
307.133331 2169.448242 2
311.091309 18514.634766 14
312.098724 16540.609375 13
313.102966 2731.630371 2
327.086304 38312.015625 29
328.09082 5861.254395 4
335.127777 20183.695312 15
336.135315 20695.828125 16
337.136566 2811.00708 2
339.161377 7277.040527 6
349.143616 5382.891113 4
352.129761 4805.871094 4
353.140869 4779.592773 4
363.123413 2741.574219 2
364.131134 10576.717773 8
365.134827 5202.191406 4
366.853424 2884.406494 2
367.154053 466987.96875 358
368.157196 52632.449219 40
377.138397 56843.097656 44
378.140717 9552.006836 7
380.125763 65490.492188 50
381.128265 5408.524414 4
395.148651 115020.421875 88
395.266357 3042.811279 2
395.576202 2616.171631 2
395.811829 6908.771973 5
396.152039 1303133.875 999
396.49762 5304.427246 4
397.042053 3402.381836 3
397.155243 4148.666016 3
//
