MassBank Record: CB000136



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

ACCESSION: CB000136
RECORD_TITLE: Quinine; 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: Monoterpenoid indole alkaloids, Cinchona alkaloids, Indole alkaloids

CH$NAME: Quinine CH$COMPOUND_CLASS: Alkaloids CH$FORMULA: C20H24N2O2 CH$EXACT_MASS: 324.42648 CH$SMILES: C=CC1CN2CCC1CC2[C@H](O)c1ccnc2ccc(OC)cc12 CH$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-/m1/s1 CH$LINK: CAS 130-95-0 CH$LINK: PUBCHEM CID:84989 CH$LINK: INCHIKEY LOUPRKONTZGTKE-WGFDLZGGSA-N
AC$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$SPLASH: splash10-03di-0902000000-64c8e11edcb175af8e05 PK$NUM_PEAK: 241 PK$PEAK: m/z int. rel.int. 100.7000 222071.3281 22 100.8000 423637.5000 44 100.9000 415725.1563 43 101.0000 403802.8750 42 101.1000 344674.0625 36 101.2000 315384.7500 32 107.6000 352787.6563 36 107.7000 419091.1563 44 107.8000 477670.0938 50 107.9000 567053.8750 59 108.0000 530308.0000 55 108.1000 485260.7188 51 108.2000 435895.0938 45 108.3000 366010.8125 38 108.4000 340100.9063 35 108.5000 319220.0938 33 108.7000 261284.9375 27 108.8000 323672.5313 33 108.9000 283359.2813 29 109.0000 312662.1563 32 109.1000 330257.2813 34 109.2000 328124.9375 34 109.3000 269170.5313 27 109.4000 251883.8594 26 114.6000 285344.1875 29 114.7000 384236.2500 40 114.8000 314150.7813 32 114.9000 343520.7188 35 115.0000 387307.2813 40 115.1000 398398.1563 41 115.2000 404285.5313 42 115.3000 297373.7188 30 115.4000 368089.4688 38 115.5000 439542.8438 46 115.6000 444974.3438 46 115.7000 530281.1875 55 115.8000 540768.5000 57 115.9000 554380.5625 58 116.0000 623688.2500 66 116.1000 628770.9375 66 116.2000 570017.7500 60 116.3000 529154.6250 55 116.4000 469985.7188 49 116.5000 312662.2188 32 116.6000 236434.5156 24 116.7000 224632.9063 23 116.8000 207641.2813 21 121.7000 245030.9063 25 121.8000 278477.7500 28 121.9000 294691.5313 30 122.0000 267534.4375 27 122.1000 275902.8750 28 122.2000 267051.5938 27 135.6000 261097.2344 27 135.7000 322559.3750 33 135.8000 360230.6250 37 135.9000 355872.1563 37 136.0000 404848.8438 42 136.1000 366976.4063 38 136.2000 373574.5938 39 136.3000 318294.7813 33 136.4000 237480.5625 24 136.5000 221481.3438 22 144.9000 208392.2969 21 145.4000 218101.7813 22 145.6000 210685.5469 21 145.7000 300498.4375 31 145.8000 302644.2188 31 145.9000 265120.4688 27 146.0000 276305.1563 28 146.1000 251964.3438 26 146.2000 250703.7188 25 146.3000 217927.4531 22 157.5000 216894.8125 22 157.6000 368411.3438 38 157.7000 402045.9375 42 157.8000 411701.8125 43 157.9000 406203.3438 42 158.0000 409489.0313 42 158.1000 383605.9375 40 158.2000 373199.0625 39 158.3000 298983.0313 31 158.4000 270846.9688 28 158.5000 260507.0938 26 158.6000 369363.5313 38 158.7000 408282.0000 42 158.8000 413056.3438 43 158.9000 430182.0938 45 159.0000 420365.2813 44 159.1000 365568.2500 38 159.2000 428975.0625 45 159.3000 347597.6250 36 159.4000 688637.4375 72 159.5000 1149047.5000 122 159.6000 1510834.1250 161 159.7000 1795695.1250 191 159.8000 1802655.3750 192 159.9000 1975428.6250 211 160.0000 1869871.0000 199 160.1000 2050073.5000 219 160.2000 1688944.2500 180 160.3000 1398369.8750 149 160.4000 1220487.7500 130 160.5000 606401.6250 64 160.6000 301665.2500 31 160.7000 232880.6094 24 160.8000 257342.1406 26 160.9000 239076.5000 24 161.0000 272724.4688 28 161.1000 251964.3438 26 161.2000 228750.0781 23 162.4000 998201.5625 106 162.5000 4616870.0000 495 162.6000 7217809.5000 774 162.7000 8288552.0000 889 162.8000 9306977.0000 999 162.9000 8922471.0000 957 163.0000 9021860.0000 968 163.1000 9214777.0000 989 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