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
//
