MassBank Record: JEL00038



 Quinine; MALDI-TOFTOF; MS2; CE: 20kV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: JEL00038
RECORD_TITLE: Quinine; MALDI-TOFTOF; MS2; CE: 20kV; [M+H]+
DATE: 2016.01.19 (2012.06.18)
AUTHORS: , JEOL Ltd.
LICENSE: CC BY-NC-SA
COPYRIGHT: Copyright (c) 2012 JEOL Ltd.

CH$NAME: Quinine CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C20H24N2O2 CH$EXACT_MASS: 324.18378 CH$SMILES: COc(c4)cc(c3c4)c(ccn3)[C@@H](O)[C@]([H])(C1)N(C2)C[C@H](C=C)[C@@H](C2)1 CH$IUPAC: InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1 CH$LINK: INCHIKEY LOUPRKONTZGTKE-WZBLMQSHSA-N
AC$INSTRUMENT: JMS-S3000 AC$INSTRUMENT_TYPE: MALDI-TOFTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_M/Z 325.19105
PK$SPLASH: splash10-0019-6910000000-ff80a0ae7c6a20d220f5 PK$NUM_PEAK: 114 PK$PEAK: m/z int. rel.int. 27.09605 31801 140 28.08916 48664 214 29.10349 28838 127 30.10306 54194 238 39.11043 47328 208 41.12118 114713 504 42.11661 72020 317 43.12765 21997 97 44.13878 26664 117 50.1263 10012 44 51.13227 21299 94 52.14301 10263 45 53.12092 81896 360 54.12675 52553 231 55.13694 109108 480 56.13451 119535 525 57.13388 15513 68 63.12326 16921 74 65.11822 25093 110 66.11881 10428 46 67.12881 65528 288 68.12517 40821 179 69.11199 16098 71 70.1363 13566 60 77.11546 54041 238 78.13337 11098 49 79.13832 103816 456 80.13378 77147 339 81.15019 204610 899 82.14563 167398 736 89.13014 26767 118 90.13094 18452 81 91.1249 33440 147 93.13662 24596 108 94.13938 31547 139 95.14673 35874 158 96.15379 11241 49 101.10533 10355 46 102.12771 15220 67 103.1318 12308 54 106.14795 22159 97 107.1552 11038 49 108.1562 97909 430 110.17207 27481 121 115.11662 23421 103 116.12324 47619 209 117.12928 113507 499 118.11022 14665 64 120.15625 8602 38 122.15864 12214 54 127.09097 8028 35 128.12307 28157 124 129.11751 25580 112 130.12864 41499 182 131.11878 9640 42 132.11442 10782 47 134.15362 21186 93 136.17825 209353 920 141.12091 18977 83 142.12609 19409 85 143.1274 23027 101 144.1109 20506 90 145.11968 69488 305 146.12544 41606 183 154.13973 34117 150 155.12868 23133 102 156.12273 16362 72 157.12088 12922 57 158.11156 102120 449 159.12434 65435 288 160.12795 199218 876 166.168 66446 292 167.14195 27928 123 168.1191 19961 88 169.11625 21421 94 170.11613 38011 167 171.09698 11395 50 172.13894 93228 410 173.13091 53851 237 174.11 139568 613 180.15481 10728 47 181.11239 11709 51 182.11703 30476 134 183.1626 23367 103 184.10912 44570 196 185.14324 16302 72 186.12523 69251 304 187.14149 9224 41 188.12484 129900 571 189.12171 227295 999 194.11986 8093 36 196.16042 14968 66 197.13472 14338 63 198.14742 27954 123 199.10662 16554 73 200.11835 23497 103 202.14468 28256 124 210.14025 12113 53 211.1168 17289 76 212.10623 10588 47 214.10919 22020 97 216.13078 11404 50 225.13733 10453 46 226.13239 9972 44 238.14189 13709 60 251.12487 15186 67 252.13974 9879 43 253.14819 25907 114 264.14423 10902 48 279.12704 15578 68 282.10909 8746 38 294.1614 32122 141 295.19398 24328 107 307.07168 96855 426 //