MassBank Record: CE000025



 Cinchonine; LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CE000025
RECORD_TITLE: Cinchonine; LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+
DATE: 2016.01.19 (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$SMILES: C=CC1CN2CCC1CC2[C@H](C3=CC=NC4=CC=CC=C34)O CH$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$LINK: PUBCHEM CID:8350 CH$LINK: INCHIKEY KMPWYEUPVWOPIM-QHQSXHFQSA-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$MASS_SPECTROMETRY: FRAGMENTATION_METHOD CID AC$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 CH3CN(0.1%HCOOH)/ H2O(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 //