ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000076
RECORD_TITLE: Emetine; 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$NAME: Emetine
CH$COMPOUND_CLASS: Natural Product; Alkaloid
CH$FORMULA: C29H40N2O4
CH$EXACT_MASS: 480.29881
CH$SMILES: CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC
CH$IUPAC: InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1
CH$LINK: PUBCHEM
CID:10219
CH$LINK: INCHIKEY
AUVVAXYIELKVAI-CKBKHPSWSA-N
CH$LINK: COMPTOX
DTXSID5022980
AC$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 456.923 s
AC$CHROMATOGRAPHY: SOLVENT A H2O(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B CH3CN(0.1%HCOOH)
MS$FOCUSED_ION: PRECURSOR_M/Z 481.30609
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-001i-0030900000-79e07bf19aa43beac143
PK$NUM_PEAK: 145
PK$PEAK: m/z int. rel.int.
150.0681 5270.42334 1
151.074097 4633.056152 1
151.927429 3934.487305 1
160.08757 7802.40332 2
162.090897 6884.891602 2
163.074783 6084.166992 2
164.082153 16989.289062 4
165.090546 68348.539062 18
176.082458 6823.814941 2
177.090897 20679.373047 5
179.106369 53499.457031 14
188.073502 4606.841309 1
189.089401 11551.836914 3
190.086319 24738.220703 6
191.105972 40365.667969 11
192.101532 94262.664062 25
193.121918 16933.833984 4
194.117249 59103.417969 15
197.090836 3923.21167 1
197.979172 3201.082764 1
201.08989 23740.34375 6
202.123077 10410.643555 3
203.105911 28563.046875 7
204.101425 32102.011719 8
205.111511 11249.325195 3
206.117233 84893.835938 22
208.609283 3927.124023 1
212.108459 7943.321289 2
213.115494 7629.057129 2
214.121796 14251.568359 4
215.102997 9181.333984 2
216.101425 9785.084961 3
217.122528 9949.668945 3
218.117096 48921.253906 13
220.132843 30252.675781 8
222.148132 13050.179688 3
226.122162 5597.855469 1
227.094681 4608.231934 1
228.101517 34094.132812 9
229.111343 11359.712891 3
230.117279 123138.289062 32
231.12619 19944.353516 5
232.133743 9522.383789 2
240.138718 28884.126953 8
242.117432 46900.558594 12
243.125397 38046.402344 10
244.133026 169991.703125 44
245.139587 10804.203125 3
245.708755 5000.026367 1
245.981308 6230.517578 2
246.14856 874533.5 228
247.151917 71335.632812 19
248.162323 4763.144043 1
254.153107 13004.358398 3
256.132843 92434.09375 24
257.143188 30792.804688 8
258.148285 246856.4375 64
259.158234 21042.175781 5
260.160309 4317.007324 1
262.17807 4228.253906 1
268.170197 5331.362793 1
270.148621 76442.789062 20
271.154602 10418.81543 3
272.164246 708668.6875 185
273.167786 56295.441406 15
273.658936 4328.852051 1
274.179565 524045.28125 137
275.182922 48253.742188 13
276.195099 25862.296875 7
277.199219 3990.218262 1
283.15271 4166.888184 1
284.164032 50425.988281 13
285.171844 43234.371094 11
286.179443 262729.3125 68
287.183044 20037.091797 5
288.194977 75963.898438 20
296.165833 4653.017578 1
298.17926 58878.941406 15
300.195312 313177.34375 82
301.19931 25399.107422 7
302.211273 18162.941406 5
303.207001 18563.857422 5
383.703491 4197.679688 1
388.226257 11079.081055 3
390.237885 10150.474609 3
391.270386 6207.449707 2
392.190552 4115.964844 1
394.201263 3611.613281 1
402.240723 31790.529297 8
403.244965 6852.710449 2
404.221985 19347.375 5
405.246735 10747.494141 3
406.234924 34495.242188 9
407.251648 4750.669434 1
408.216156 23841.125 6
409.215088 6705.739258 2
415.237976 11238.037109 3
416.221252 24588.947266 6
417.247681 9046.771484 2
418.236145 37959.433594 10
419.267212 34791.53125 9
420.241028 39284.664062 10
421.231049 4022.617188 1
422.232147 69103.070312 18
423.237244 4189.67041 1
425.239777 12188.268555 3
430.237274 36638.4375 10
431.241516 4973.324219 1
432.252563 18568.541016 5
433.248535 132166.578125 34
434.23053 107584.054688 28
435.264435 215678.84375 56
435.852753 6872.749023 2
436.247589 1230654.125 321
436.380066 6990.309082 2
437.252991 151043.40625 39
447.263397 85554.539062 22
448.246765 166442.125 43
449.280396 52528.777344 14
450.262207 63279.992188 16
451.258728 360179.9375 94
452.256714 22411.173828 6
462.263367 18203.378906 5
463.133606 9750.876953 3
463.258179 8476.829102 2
463.560303 5586.424805 1
463.844879 12636.756836 3
464.155609 8314.525391 2
464.279022 1920781.25 501
464.707001 7089.633301 2
464.83725 6405.208984 2
465.276245 987080.5 257
465.427002 7146.96582 2
465.695862 5094.787598 1
466.277557 81685.398438 21
480.841553 7266.42041 2
481.097992 24707.873047 6
481.305054 926165.75 241
481.548553 7730.20166 2
481.844391 25874.353516 7
482.179016 17220.466797 4
482.307861 3832122.5 999
482.766754 17115.351562 4
483.308899 29900.789062 8
483.525208 18068.070312 5
//
