MassBank Record: CB000018



 Cinchonidine; LC-ESI-QQQ; MS; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CB000018
RECORD_TITLE: Cinchonidine; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Alkaloids derived from anthranilic acid, Quinoline alkaloids

CH$NAME: Cinchonidine CH$COMPOUND_CLASS: Alkaloids CH$FORMULA: C19H22N2O CH$EXACT_MASS: 294.39999 CH$SMILES: C=C[C@H]1CN2CCC1CC2[C@@H](O)c1ccnc2ccccc12 CH$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$LINK: CAS 485-71-2 CH$LINK: PUBCHEM CID:91930 CH$LINK: INCHIKEY KMPWYEUPVWOPIM-PSWNHGHYSA-N
AC$INSTRUMENT: ABSciex API3200 LC/MS system AC$INSTRUMENT_TYPE: LC-ESI-QQQ AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0005-0960000000-0a34f221e0d2bd9e925e PK$NUM_PEAK: 242 PK$PEAK: m/z int. rel.int. 100.0000 226859.9375 24 100.1000 244361.2344 26 100.2000 266018.9375 28 100.3000 418717.3438 46 100.4000 291176.9688 31 100.5000 278926.1875 30 100.6000 280457.5313 30 100.7000 261424.9219 28 100.9000 290083.2188 31 101.0000 211108.8750 22 101.2000 201264.3125 21 101.3000 243923.6094 26 101.4000 317210.0938 34 106.9000 212858.9219 22 107.5000 363150.9063 39 107.6000 296427.4063 32 107.7000 441031.4688 48 107.8000 552601.8750 61 107.9000 489597.4375 54 108.0000 966944.0000 107 108.1000 483034.4688 53 108.2000 432718.3750 47 108.3000 395528.1875 43 108.4000 506442.4688 55 108.5000 382402.2500 41 108.6000 293364.6563 31 108.7000 369932.6875 40 108.8000 446063.0625 49 108.9000 340180.5313 37 109.0000 410622.9688 45 109.1000 604449.3750 66 109.2000 487409.7188 53 109.3000 420686.2500 46 109.4000 350025.0000 38 119.1000 253768.1250 27 119.2000 429436.8750 47 119.3000 411279.3438 45 119.4000 332523.7500 36 119.5000 330336.0625 36 119.6000 287895.5625 31 119.7000 239110.7969 25 119.8000 230578.9688 24 119.9000 241954.7344 26 120.0000 304303.0000 33 120.1000 304303.0000 33 120.2000 237579.4688 25 120.3000 284832.8438 30 121.5000 206952.2813 22 121.6000 283957.7813 30 121.7000 288551.8438 31 121.8000 407997.8750 44 121.9000 322460.4688 35 122.0000 304084.2188 33 122.1000 350681.2813 38 122.2000 368401.3125 40 122.3000 334055.0938 36 128.5000 280238.7500 30 128.6000 282207.5938 30 128.7000 599417.8125 66 128.8000 506223.6250 55 128.9000 496816.7813 54 129.0000 422655.1250 46 129.1000 420905.0625 46 129.2000 450875.9063 49 129.3000 292270.8750 31 129.4000 620638.1250 68 129.5000 1284810.5000 143 129.6000 1560017.5000 174 129.7000 2303164.5000 257 129.8000 2727788.2500 305 129.9000 2733476.0000 306 130.0000 2695848.5000 301 130.1000 2606811.5000 291 130.2000 3059437.2500 342 130.3000 2377107.2500 266 130.4000 1902167.1250 212 130.5000 1180021.7500 131 130.6000 392684.1875 43 130.7000 411935.5625 45 130.8000 483253.2188 53 130.9000 466845.7813 51 131.0000 444531.6875 48 131.1000 464658.1563 51 131.2000 317428.9063 34 131.3000 275863.4688 29 131.4000 380433.3750 41 131.5000 295771.0938 32 131.6000 264050.0938 28 131.7000 229266.3594 24 131.8000 340836.8438 37 131.9000 213515.2188 22 132.0000 288551.8438 31 132.1000 279582.4375 30 132.2000 271925.6250 29 132.4000 217015.4688 23 133.4000 218984.3594 23 135.5000 274769.6250 29 135.6000 414560.7500 45 135.7000 313053.6250 34 135.8000 490472.4688 54 135.9000 437531.2188 48 136.0000 427249.2500 46 136.1000 336024.0000 36 136.2000 407122.7813 44 136.3000 407341.5938 44 136.4000 319616.5313 34 136.5000 217890.5156 23 147.4000 975257.0625 108 147.5000 1848788.1250 206 147.6000 2094243.0000 234 147.7000 2826452.0000 316 147.8000 2427423.0000 271 147.9000 3455183.7500 387 148.0000 3486249.0000 390 148.1000 3457590.7500 387 148.2000 3744829.7500 419 148.3000 3428713.5000 384 148.4000 3164226.0000 354 148.5000 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276.9000 704206.5000 78 277.0000 779899.3750 86 277.1000 699831.1875 77 277.2000 750147.3125 83 277.3000 624794.5625 69 277.4000 575791.1250 63 277.5000 296646.1563 32 277.6000 203889.5625 21 294.3000 372776.6563 40 294.4000 3391961.0000 380 294.5000 6262820.5000 702 294.6000 7532100.0000 845 294.7000 8595738.0000 964 294.8000 8575392.0000 962 294.9000 8538642.0000 958 295.0000 8901355.0000 999 295.1000 8762437.0000 983 295.2000 8629429.0000 968 295.3000 7969413.5000 894 295.4000 7756991.0000 870 295.5000 5547676.5000 622 295.6000 3890746.5000 436 295.7000 3960751.7500 443 295.8000 3098596.0000 347 295.9000 3581411.5000 401 296.0000 3750955.0000 420 296.1000 3771518.7500 422 296.2000 3570254.7500 400 296.3000 3339895.0000 374 296.4000 2891206.2500 323 296.5000 1589113.3750 177 296.6000 850560.7500 94 296.7000 567915.5625 62 296.8000 394215.5625 43 296.9000 426811.6875 46 297.0000 571415.8125 63 297.1000 361619.5313 39 297.2000 356150.4063 39 297.3000 249174.0000 26 297.4000 445188.0625 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