ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000077
RECORD_TITLE: Emetine; LC-ESI-ITFT; MS2; CE 45 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45eV
AC$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 0.0 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$SPLASH: splash10-01q9-0040900000-de510dc08404c1313eae
PK$NUM_PEAK: 152
PK$PEAK: m/z int. rel.int.
146.059723 4054.990723 2
147.476013 3562.709473 2
150.067368 7156.034668 4
151.07518 4586.192383 2
160.088806 8414.012695 4
162.091629 7349.280273 4
164.083511 19598.609375 10
165.090805 62238.90625 32
166.094971 6148.666504 3
170.09816 3218.242188 2
174.090942 4406.733887 2
176.070374 6589.536621 3
177.090546 22872.523438 12
178.099426 4670.358398 2
179.106689 49736.675781 26
189.090561 19817.240234 10
190.086075 29323.912109 15
191.105957 41143.902344 21
192.101837 89977.265625 46
193.122711 17566.90625 9
194.117371 53369.796875 27
201.090881 22367.095703 12
202.122269 7540.665039 4
203.105896 26665.736328 14
204.101685 25438.621094 13
204.41037 3763.963379 2
205.113235 8336.032227 4
206.117401 75350.890625 39
207.12088 5646.960449 3
212.10556 10448.506836 5
213.114441 8044.283691 4
214.123154 19188.773438 10
215.105087 7925.758789 4
216.102493 11053.780273 6
217.122009 8706.763672 4
218.117142 41468.019531 21
220.133545 26036.837891 13
222.148911 11618.483398 6
226.125793 6034.725586 3
228.102432 36553.984375 19
229.110611 15386.204102 8
230.11763 121932.03125 63
231.125031 23561.707031 12
232.133575 6810.932617 4
240.138733 26268.527344 14
242.117783 43978.433594 23
243.125259 41175.53125 21
244.133163 171451.265625 88
245.138672 16629.490234 9
245.981384 4161.811035 2
246.148758 830056.6875 427
247.152115 113511.921875 58
250.267334 3041.505371 2
254.154648 13344.550781 7
255.126114 3839.653809 2
256.133179 89542.195312 46
257.145477 32506.384766 17
257.667999 4140.720703 2
258.148438 237596.984375 122
259.155029 37479.410156 19
268.171265 5110.133789 3
270.148773 75221.921875 39
271.152985 15998.793945 8
272.164459 680172.5625 350
273.167786 92158.960938 47
274.179749 481783.78125 248
275.18335 71823.0 37
276.195709 24012.332031 12
284.163879 46176.378906 24
285.171539 37169.617188 19
286.179626 245152.75 126
287.183289 37425.71875 19
288.195221 70010.890625 36
289.19986 6552.308105 3
296.16098 4494.744629 2
298.180054 53321.160156 27
299.18277 8154.989258 4
300.195557 279692.90625 144
301.199158 36462.144531 19
302.211304 19354.242188 10
303.205414 13802.490234 7
360.764526 3605.950195 2
361.971161 3884.769775 2
369.665894 3630.216309 2
372.227417 3645.529297 2
374.24173 3368.176758 2
388.226349 14624.686523 8
389.229889 4027.801025 2
390.24054 8192.12793 4
391.271881 10837.494141 6
394.199615 4518.166504 2
402.242065 34156.84375 18
403.24527 11016.648438 6
404.221893 22777.363281 12
405.242554 9960.651367 5
406.234955 28641.328125 15
407.239288 8135.078125 4
408.21936 29136.085938 15
409.216125 6525.48291 3
415.236603 13142.793945 7
416.219177 15951.316406 8
417.248322 14322.203125 7
418.236267 38270.617188 20
419.266266 33449.347656 17
420.23642 29047.923828 15
421.236908 10764.231445 6
422.231781 60815.007812 31
423.236816 11600.583008 6
425.243011 9999.280273 5
430.236664 29149.050781 15
431.243134 11749.086914 6
432.254578 21435.626953 11
433.248871 135444.59375 70
434.228882 91783.234375 47
435.264557 196078.125 101
435.568756 3607.570557 2
435.839783 5786.87793 3
436.247894 1184102.875 610
436.636871 4314.770508 2
437.250366 265789.0625 137
438.285095 15365.154297 8
439.258301 5476.350098 3
447.263855 78975.867188 41
447.836792 4025.873291 2
448.246094 158190.453125 81
449.254913 52124.199219 27
450.260254 58681.957031 30
451.259033 365850.1875 188
452.259491 60074.050781 31
453.286743 3647.025391 2
454.836182 3409.246826 2
462.263214 16441.146484 8
463.141266 6143.452637 3
463.263977 13326.310547 7
463.849365 10017.691406 5
464.279083 1757624.75 905
464.427399 8842.785156 5
464.714874 9122.568359 5
465.008514 3955.752197 2
465.277344 1111454.25 572
465.422424 11937.130859 6
465.732544 3557.734863 2
466.27713 155977.53125 80
481.092499 6269.368164 3
481.304993 581771.6875 299
481.540649 3950.322266 2
481.848846 12148.694336 6
482.308167 1940734.625 999
482.760132 5548.018555 3
483.313568 34860.878906 18
483.51416 3835.339111 2
483.702972 3541.143311 2
//
