ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000025
RECORD_TITLE: Cinchonine; 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$NAME: Cinchonine
CH$COMPOUND_CLASS: Natural Product; Alkaloid
CH$FORMULA: C19H22N2O
CH$EXACT_MASS: 294.17321
CH$SMILES: C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](C3=CC=NC4=CC=CC=C34)O
CH$IUPAC: InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18+,19-/m0/s1
CH$LINK: PUBCHEM
CID:90454
CH$LINK: INCHIKEY
KMPWYEUPVWOPIM-QAMTZSDWSA-N
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$CHROMATOGRAPHY: RETENTION_TIME 207.976 s
AC$CHROMATOGRAPHY: SOLVENT A H2O(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B CH3CN(0.1%HCOOH)
MS$FOCUSED_ION: PRECURSOR_M/Z 295.18049
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-002b-0290000000-aa52346597d2d17ff366
PK$NUM_PEAK: 122
PK$PEAK: m/z int. rel.int.
81.932442 1073.012573 1
83.520447 1184.923218 1
90.251411 1391.967407 1
91.053986 5097.841309 5
92.035049 1317.981812 1
93.068932 3088.137939 3
94.065201 1787.802856 2
95.772675 1248.314209 1
96.080521 4288.475586 4
100.26886 1172.436646 1
104.190292 1162.917358 1
105.069626 6662.479004 7
106.065147 3564.458008 4
107.08567 2821.739746 3
108.080261 7414.389648 7
108.572472 1372.612427 1
109.102005 1182.900513 1
110.096107 15604.1875 16
113.334099 1295.063721 1
117.069626 4464.230957 4
120.080757 3493.130859 4
122.096077 14530.699219 15
124.111954 5868.160156 6
130.064972 61381.878906 62
132.080643 15954.672852 16
134.096313 73316.703125 74
134.391861 1099.338745 1
135.104355 9086.74707 9
136.111572 4302.630371 4
138.12796 2265.592529 2
142.064957 11726.561523 12
143.073135 14372.335938 14
144.080673 52694.011719 53
145.990891 1217.207031 1
146.095795 3332.845215 3
148.111771 3158.999268 3
154.065079 57177.800781 58
155.07312 8179.583496 8
156.080658 83129.28125 84
158.096466 1530.526001 2
166.122589 26077.943359 26
167.072937 11138.543945 11
168.080765 122853.632812 124
169.076233 18385.056641 19
170.096344 10856.330078 11
171.091583 9245.240234 9
172.075546 11756.12207 12
174.091812 1269.077148 1
179.602753 1339.169312 1
180.080734 37729.761719 38
181.07637 7761.874512 8
182.09639 18897.447266 19
183.091721 19991.976562 20
184.076492 3661.541748 4
185.107361 7381.206543 7
190.122879 1817.050781 2
192.080383 6980.248535 7
193.088577 3227.07251 3
194.096451 27775.078125 28
194.687469 1092.158081 1
195.092896 6711.215332 7
196.112015 25093.728516 25
197.107391 38069.957031 38
198.128128 1606.376587 2
198.23172 1097.670166 1
204.081284 8221.291992 8
205.08873 6347.171387 6
206.096451 21199.363281 21
207.102127 3794.240234 4
208.112122 25918.224609 26
209.107941 17766.013672 18
210.127548 11183.635742 11
211.124603 1731.531616 2
217.088959 6260.714355 6
218.096405 13392.454102 13
219.104187 13223.783203 13
220.112076 24317.796875 25
221.107773 11161.682617 11
222.122375 17841.835938 18
223.123184 56887.539062 57
224.143387 5400.907715 5
229.416809 1140.411133 1
230.097137 2184.009033 2
231.104568 7644.647461 8
232.112366 22300.369141 22
233.118469 3824.774902 4
234.127869 145055.953125 146
235.122803 46616.320312 47
236.134949 29996.371094 30
238.159042 2440.549072 2
244.114151 2034.974121 2
245.120239 3565.443848 4
246.127884 51570.101562 52
248.143555 55821.589844 56
249.138336 14134.365234 14
250.15863 6391.149902 6
252.138092 15612.22168 16
260.143768 16244.022461 16
262.147095 3406.213135 3
265.169891 2516.62085 3
266.153992 6584.416504 7
267.186981 4031.850342 4
272.591248 1119.029053 1
275.154938 17006.175781 17
276.657013 4944.291504 5
276.837708 2363.607422 2
276.971954 4391.79541 4
277.170258 917663.25 925
277.686188 3295.32373 3
278.173035 24466.449219 25
294.245667 1339.120605 1
294.616364 4366.216797 4
294.816986 1600.849365 2
294.965302 4502.642578 5
295.180573 991147.1875 999
295.394135 2841.244873 3
295.616516 2921.630371 3
295.746338 3218.0354 3
295.963593 3398.26709 3
296.183289 611451.25 616
296.400665 1951.615234 2
296.754303 1877.151245 2
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