MassBank Record: FIO00330



 Quinine; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00330
RECORD_TITLE: Quinine; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
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_40eV_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 40 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 172.075500 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0229-0942000000-f1432adb22f9b2e20ba2 PK$NUM_PEAK: 110 PK$PEAK: m/z int. rel.int. 81.069200 591.000000 81 82.064900 205.000000 28 94.065200 149.000000 20 95.075600 146.000000 20 96.080800 135.000000 18 105.069600 165.000000 23 106.065400 185.000000 25 107.073500 130.000000 18 108.080500 587.000000 80 110.096500 503.000000 69 120.080900 294.000000 40 122.096300 358.000000 49 124.112100 486.000000 67 134.096300 1013.000000 139 135.103100 175.000000 24 136.111900 750.000000 103 138.127700 161.000000 22 143.073500 264.000000 36 145.052100 303.000000 42 154.065500 263.000000 36 155.072500 432.000000 59 158.059900 581.000000 80 159.067100 454.000000 62 160.075600 5741.000000 787 161.079000 548.000000 75 162.091200 370.000000 51 166.122500 879.000000 120 167.072700 314.000000 43 168.079400 158.000000 22 169.052300 440.000000 60 170.059400 358.000000 49 171.067500 246.000000 34 172.075500 7291.000000 999 173.082300 2452.000000 336 174.090400 1243.000000 170 180.081200 153.000000 21 181.085700 116.000000 16 182.059900 281.000000 39 183.067600 520.000000 71 184.075300 3901.000000 535 185.081000 558.000000 76 186.091000 3545.000000 486 187.095400 581.000000 80 188.070300 398.000000 55 189.078000 874.000000 120 190.083200 128.000000 18 193.088500 120.000000 16 195.067400 170.000000 23 196.075300 690.000000 95 197.082300 474.000000 65 198.091000 2351.000000 322 199.088300 640.000000 88 200.070300 494.000000 68 200.106700 294.000000 40 201.076200 102.000000 14 202.086100 918.000000 126 203.089600 132.000000 18 206.095600 106.000000 15 209.082300 184.000000 25 210.091100 1112.000000 152 211.088500 477.000000 65 212.105500 404.000000 55 213.102300 393.000000 54 214.086000 805.000000 110 215.092500 190.000000 26 220.075600 113.000000 15 221.107700 232.000000 32 222.091500 257.000000 35 223.098000 242.000000 33 224.106400 749.000000 103 225.103000 527.000000 72 226.122100 760.000000 104 227.117900 736.000000 101 228.120600 136.000000 19 232.112100 130.000000 18 233.117900 118.000000 16 234.091100 204.000000 28 236.106700 475.000000 65 237.103100 411.000000 56 238.121500 418.000000 57 239.118500 292.000000 40 240.135200 125.000000 17 248.106900 243.000000 33 249.111800 192.000000 26 250.121800 371.000000 51 251.117900 1670.000000 229 252.125100 1014.000000 139 253.133200 2295.000000 314 254.136900 346.000000 47 262.121500 160.000000 22 263.118900 200.000000 27 264.138000 1005.000000 138 265.134300 606.000000 83 266.150400 339.000000 46 268.168900 114.000000 16 277.132600 181.000000 25 278.153300 530.000000 73 279.149300 818.000000 112 280.153200 143.000000 20 282.148700 337.000000 46 291.149200 120.000000 16 292.155600 119.000000 16 296.163900 231.000000 32 297.196100 190.000000 26 305.164500 110.000000 15 307.180300 3826.000000 524 308.183900 913.000000 125 325.190800 3852.000000 528 326.194300 769.000000 105 327.196900 100.000000 14 //