ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000027
RECORD_TITLE: Cinchonine; LC-ESI-ITFT; MS2; CE 55 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 55eV
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$CHROMATOGRAPHY: RETENTION_TIME 226.521 s
AC$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: splash10-004j-0390000000-dc1bf9392a2732ef970a
PK$NUM_PEAK: 122
PK$PEAK: m/z int. rel.int.
91.053772 4290.772461 4
93.069595 3170.753174 3
94.06485 2225.398682 2
94.557678 1088.259888 1
96.080139 3172.437256 3
104.450645 1209.101929 1
105.069595 7741.088867 7
106.064682 4674.598145 5
106.464325 1040.095215 1
107.085312 3229.824463 3
108.080284 8738.600586 8
109.17157 1202.998901 1
110.09613 17024.621094 16
117.069664 4478.625 4
118.064499 1666.585327 2
119.084503 1305.887085 1
120.080215 4450.40625 4
121.240601 1426.083984 1
122.096069 14649.636719 14
124.112076 5764.161621 6
126.38575 1008.731262 1
128.747421 1374.612183 1
130.064835 69232.632812 67
130.304825 1162.305542 1
132.080383 19753.302734 19
134.096115 80994.679688 78
135.104263 10590.520508 10
136.111572 4969.999512 5
138.127686 1833.93689 2
142.064987 14319.402344 14
143.072739 15992.141602 15
144.08049 63046.882812 61
144.885559 1108.72522 1
146.095688 3493.328857 3
148.111343 4035.124756 4
154.064896 64871.070312 63
155.072891 7474.537598 7
156.08049 96258.421875 93
158.060425 1743.100586 2
164.346191 1084.306274 1
165.95784 1081.929199 1
166.122589 27361.515625 26
167.072708 12144.260742 12
168.080536 140954.984375 136
169.075867 19293.648438 19
169.463867 1388.107666 1
170.096039 13024.499023 13
171.091507 10530.613281 10
172.075302 14244.90332 14
174.090836 1577.849121 2
174.348923 1155.229004 1
175.175049 1231.116455 1
180.080536 44200.878906 43
181.07666 7649.572754 7
182.095993 21275.333984 21
183.091461 21887.28125 21
184.074554 4710.056641 5
185.107101 8373.491211 8
186.089661 2786.793945 3
187.674683 1322.276489 1
190.121384 2357.679199 2
192.080521 7336.532227 7
193.089035 3056.765137 3
194.096207 30303.630859 29
195.092239 6861.895508 7
196.111679 29421.783203 28
197.107178 47495.507812 46
198.126831 2326.986816 2
204.08078 9499.016602 9
205.088989 7994.661621 8
206.096237 25397.105469 24
207.099091 4177.007812 4
208.111862 27718.306641 27
209.107803 22118.683594 21
210.126801 12398.841797 12
211.123077 1866.874634 2
217.088257 6638.004395 6
218.096649 16285.806641 16
219.103638 15829.327148 15
220.111786 28089.716797 27
221.107773 12718.339844 12
222.123291 21690.427734 21
223.122726 66438.195312 64
224.142639 5754.36377 6
228.906342 1078.31604 1
230.096634 2751.290039 3
231.104477 9489.175781 9
232.112106 24813.197266 24
233.118713 3655.319336 4
234.127579 167602.15625 162
235.122406 51254.65625 49
236.134247 34944.859375 34
238.157227 1906.138184 2
244.108749 1265.637207 1
245.119156 5422.712402 5
246.127579 58425.222656 56
248.143387 60772.832031 59
249.138199 18534.1875 18
250.158478 8381.438477 8
252.138199 19261.732422 19
258.131012 1406.917725 1
260.143555 18328.011719 18
262.147552 4254.308105 4
265.169312 1679.185425 2
266.154602 6526.779297 6
267.18576 4805.933105 5
275.154602 16540.736328 16
276.656555 4945.942871 5
276.833954 3272.551514 3
277.1698 1035586.1875 999
277.371155 3697.719971 4
277.507416 1891.790039 2
277.68396 4193.147949 4
278.172516 31475.683594 30
295.180237 116935.953125 113
295.61557 3220.232422 3
295.811249 1179.84375 1
295.960266 4410.320312 4
296.183197 704851.3125 680
296.406158 2934.688232 3
296.561279 1535.837769 1
296.753021 2372.442871 2
//
