ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000116
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 1082.92 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$SPLASH: splash10-01ow-0698000000-a9e4b41be932783b0afd
PK$NUM_PEAK: 118
PK$PEAK: m/z int. rel.int.
105.140617 15960.356445 2
108.705078 13837.181641 1
121.064552 52128.035156 5
128.061722 57441.316406 6
129.069794 24503.589844 3
130.485687 15272.30957 2
133.028488 25068.095703 3
135.043915 42568.195312 4
136.051834 38690.390625 4
137.311829 13630.371094 1
139.075485 151604.0625 16
141.070343 17281.681641 2
147.080383 204926.46875 21
149.024521 17675.650391 2
151.075699 67617.679688 7
152.611694 15391.933594 2
155.069885 28711.470703 3
157.064514 25960.986328 3
159.043686 52595.378906 5
161.059692 177744.0 19
162.790726 15972.229492 2
163.075333 37800.882812 4
164.046021 22355.302734 2
167.070145 387851.625 40
167.395126 13791.231445 1
169.064911 54809.664062 6
170.072952 85777.773438 9
171.08049 124936.570312 13
175.075089 131455.84375 14
176.047012 185363.8125 19
177.054764 254766.15625 27
178.062775 120718.539062 13
179.070343 1137610.625 119
180.074051 58698.804688 6
181.049561 22554.521484 2
185.059311 95523.765625 10
187.03772 26084.560547 3
189.091217 1696425.875 177
190.094467 110276.382812 12
191.070419 1626064.625 170
191.777878 19776.265625 2
191.961029 29369.650391 3
192.078094 3640472.75 380
193.081619 164625.375 17
195.080475 1192056.5 124
196.083862 90798.78125 9
197.061356 15946.887695 2
198.067612 390457.375 41
199.071274 27805.876953 3
200.083023 17614.0 2
201.091415 46441.273438 5
202.943954 20522.730469 2
203.070435 2460983.25 257
203.194 15817.106445 2
204.073807 180483.1875 19
205.087402 22989.460938 2
207.10318 31527.011719 3
211.075958 28714.658203 3
213.091034 9430590.0 985
213.443878 41641.195312 4
214.094238 740174.25 77
215.106171 40611.210938 4
217.085648 57431.746094 6
218.830658 13167.53418 1
219.064636 150189.65625 16
220.072968 84252.023438 9
221.117142 77081.929688 8
223.075378 328779.0 34
224.078629 31465.191406 3
226.06282 44372.160156 5
229.085953 176587.234375 18
233.11647 82088.726562 9
234.113449 14687.797852 2
240.733459 17032.001953 2
241.08609 3407017.75 356
241.507614 15275.223633 2
242.089264 294105.28125 31
243.102081 29480.8125 3
243.562485 15758.777344 2
243.957779 12969.584961 1
245.117477 57490.378906 6
257.116791 77182.539062 8
258.125244 40374.09375 4
280.925568 15838.401367 2
299.091492 57280.378906 6
302.435272 19493.136719 2
311.092224 140720.140625 15
312.098816 137244.359375 14
327.086639 325369.71875 34
328.083923 35397.363281 4
333.240204 14912.630859 2
335.128479 135258.375 14
336.135651 150888.5 16
337.13562 14174.261719 1
339.161926 46364.027344 5
349.141815 45322.484375 5
351.358398 15532.261719 2
352.12793 42938.375 4
353.134308 24735.189453 3
363.124542 20721.144531 2
364.130463 97852.34375 10
365.136322 39649.296875 4
366.846466 21275.140625 2
367.05191 18263.570312 2
367.154236 3452184.0 360
367.951965 20567.423828 2
368.15741 419983.5 44
377.13855 434461.875 45
378.141541 55550.613281 6
380.125763 500121.0 52
381.12915 36021.632812 4
395.148926 905885.125 95
395.263214 58024.21875 6
395.808105 60389.199219 6
396.152222 9567100.0 999
396.498108 43404.921875 5
397.04364 47004.605469 5
397.158691 27405.251953 3
//
