MassBank Record: FIO00331



 Quinine; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00331
RECORD_TITLE: Quinine; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
DATE: 2016.01.19 (Created 2013.03.13)
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
LICENSE: CC BY-NC
COPYRIGHT: (c) Research Center Rene Rachou (FIOCRUZ, Brazil)
COMMENT: [Raw Data] CB141_Quinine_pos_50eV_CB000051.txt

CH$NAME: Quinine CH$COMPOUND_CLASS: Natural Product; Alkaloid 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$LINK: CAS 130-95-0 CH$LINK: CHEBI 15854 CH$LINK: KEGG C06526 CH$LINK: KNAPSACK C00002193 CH$LINK: NIKKAJI J5.555G CH$LINK: PUBCHEM 8757
AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 4500 V AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV AC$MASS_SPECTROMETRY: COLLISION_GAS Nitrogen AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 8 l/min AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 200 C AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD CID AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: NEBULIZER 2.0 bar AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis C18 3um 2.1x150mm AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE RT AC$CHROMATOGRAPHY: FLOW_GRADIENT 1-100% B in 10min AC$CHROMATOGRAPHY: FLOW_RATE 200ul/min AC$CHROMATOGRAPHY: SOLVENT 0.1% formic acid in water (A) and methanol (B)
MS$FOCUSED_ION: BASE_PEAK 172.075400 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00di-0920000000-3400651245b14833f33e PK$NUM_PEAK: 110 PK$PEAK: m/z int. rel.int. 79.053300 384.000000 24 81.068800 778.000000 49 82.065000 303.000000 19 91.054200 285.000000 18 94.064700 230.000000 14 95.074100 286.000000 18 105.069900 399.000000 25 106.065300 392.000000 25 107.073300 230.000000 14 108.080900 1028.000000 64 110.096500 410.000000 26 115.054100 379.000000 24 117.057400 924.000000 58 120.080800 518.000000 32 122.096600 448.000000 28 124.112300 429.000000 27 129.057200 315.000000 20 131.072600 474.000000 30 134.096500 1253.000000 79 136.112000 925.000000 58 141.057300 296.000000 19 142.065000 589.000000 37 143.072700 1939.000000 122 144.079300 538.000000 34 145.052200 1707.000000 107 146.058200 356.000000 22 154.065000 1703.000000 107 155.072500 1897.000000 119 156.078400 446.000000 28 157.052200 777.000000 49 158.060000 3288.000000 206 159.067100 1667.000000 105 160.075500 9459.000000 593 161.078900 946.000000 59 162.090600 291.000000 18 166.064900 631.000000 40 167.072500 1810.000000 113 168.077400 393.000000 25 169.052000 2277.000000 143 169.086300 243.000000 15 170.059400 1525.000000 96 171.066800 1020.000000 64 172.075400 15932.000000 999 173.081600 3539.000000 222 174.090100 1497.000000 94 180.080200 558.000000 35 181.087700 562.000000 35 182.059700 1489.000000 93 183.067200 2390.000000 150 184.075100 4642.000000 291 185.080200 733.000000 46 186.090800 5647.000000 354 187.094900 733.000000 46 188.070200 1056.000000 66 189.077900 1205.000000 76 190.081700 209.000000 13 192.079900 340.000000 21 193.087700 478.000000 30 194.095000 288.000000 18 195.067600 528.000000 33 196.074800 1155.000000 72 197.082200 1232.000000 77 198.090500 2735.000000 171 199.087800 852.000000 53 200.070000 1160.000000 73 202.085400 1242.000000 78 204.080200 379.000000 24 205.086700 264.000000 17 206.095000 388.000000 24 207.094100 209.000000 13 208.075300 379.000000 24 209.082100 430.000000 27 210.090700 1880.000000 118 211.086800 1156.000000 72 212.105800 655.000000 41 213.102300 312.000000 20 214.085800 1087.000000 68 215.089500 192.000000 12 218.095400 313.000000 20 219.093900 216.000000 14 220.075800 437.000000 27 221.108300 338.000000 21 222.090800 498.000000 31 223.097200 451.000000 28 224.106100 1101.000000 69 225.102600 689.000000 43 226.122200 708.000000 44 227.118500 396.000000 25 232.110600 187.000000 12 234.090800 480.000000 30 235.087800 386.000000 24 236.105600 552.000000 35 237.102100 1069.000000 67 238.121100 427.000000 27 239.118000 311.000000 20 248.106200 511.000000 32 249.103900 408.000000 26 250.121100 556.000000 35 251.117500 2113.000000 132 252.123300 671.000000 42 253.132800 887.000000 56 262.121700 268.000000 17 263.118400 369.000000 23 264.137300 543.000000 34 265.133400 604.000000 38 266.151000 198.000000 12 277.133100 299.000000 19 279.149200 274.000000 17 307.179900 548.000000 34 325.191000 254.000000 16 //