ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000118
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 1095.95 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$SPLASH: splash10-03dm-0696000000-cbec904cb2f70ad2fab0
PK$NUM_PEAK: 111
PK$PEAK: m/z int. rel.int.
105.604996 1217.462036 2
106.072731 1251.930176 2
106.367615 1008.141113 1
110.110977 1135.696167 2
110.270363 1357.801147 2
111.151405 1070.135498 2
121.064644 2123.429932 3
124.050964 1524.726562 2
128.06163 2409.056396 3
131.683273 1077.970947 2
135.043777 1647.381592 2
136.051041 2365.910156 3
139.075378 9476.032227 13
143.083603 2113.727295 3
147.080414 14198.652344 20
148.052261 1468.464111 2
149.023941 1427.172974 2
149.697601 1133.530884 2
150.121902 1625.990967 2
151.075256 4411.341797 6
155.070892 1295.238525 2
157.065125 1669.249268 2
159.044449 2873.093262 4
161.059692 11788.151367 17
162.063095 1196.591919 2
163.075912 2707.446289 4
167.070221 26159.632812 37
169.065872 1594.009644 2
170.072266 5683.137695 8
171.080566 8062.499023 11
173.059784 1556.967041 2
175.074814 6698.269531 9
176.046921 11955.319336 17
177.054703 18201.525391 26
178.062653 7975.364746 11
179.070267 82060.515625 116
179.718872 1204.229736 2
181.049835 2986.328613 4
185.059616 6599.00293 9
187.073898 2071.330566 3
189.091202 115028.414062 163
190.956726 1242.07605 2
191.070419 113278.0 161
191.962692 1712.878052 2
192.078232 255052.34375 362
193.086533 8954.814453 13
194.662323 1348.008057 2
195.080475 78019.25 111
198.067505 26574.550781 38
201.09137 1558.146118 2
202.94577 1443.847534 2
203.07048 167476.625 237
205.085175 1987.419678 3
205.653305 1438.868042 2
207.102341 3160.476074 4
209.746185 1209.130859 2
211.074646 2198.467285 3
212.741241 3862.070557 5
212.95665 5450.083984 8
213.091064 704738.25 999
213.439758 2737.244873 4
214.093765 1972.45752 3
215.10672 4014.935303 6
217.085846 2560.816162 4
219.065094 11475.146484 16
220.07309 5770.110352 8
221.11705 3668.420654 5
222.494476 1169.04541 2
223.075409 20818.068359 30
226.061264 3087.514893 4
229.085968 12579.505859 18
233.118332 5555.353516 8
238.447571 1449.838867 2
240.663879 1740.746338 2
240.920074 1636.84729 2
241.086121 258671.484375 367
241.510315 1517.841431 2
242.095764 1517.512329 2
245.11731 3463.665283 5
257.117371 4459.237305 6
258.12619 3190.512207 5
278.614777 1168.563477 2
279.822845 1117.716919 2
299.089844 4509.463379 6
311.091095 8653.364258 12
312.09967 6785.053223 10
318.922302 1078.657837 2
325.155487 1275.171143 2
327.086426 26867.5 38
335.128571 9729.219727 14
336.13623 8921.984375 13
339.159912 3518.238525 5
340.927307 1281.733887 2
349.142975 3314.362793 5
351.121399 2039.76062 3
352.130554 2357.976807 3
364.131348 5272.727051 7
365.139709 2593.661377 4
366.845673 1601.745117 2
367.154205 286800.71875 407
368.156311 3488.530762 5
377.138397 31239.173828 44
380.125732 30571.099609 43
381.709686 1191.217407 2
395.148956 191582.625 272
395.266571 1589.992065 2
395.824524 1270.7854 2
396.152161 323454.34375 459
396.492554 1405.319702 2
397.040741 1410.949951 2
407.411133 1374.254272 2
//
