MassBank Record: FIO00805



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

ACCESSION: FIO00805
RECORD_TITLE: Quinidine; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
DATE: 2019.01.14
AUTHORS: , Markus Kohlhoff, Natural Product Chemistry Lab (FIOCRUZ Minas, Brazil)
LICENSE: CC BY
COPYRIGHT: (c) Institute Rene Rachou (FIOCRUZ Minas, Brazil)
COMMENT: [Raw Data] CBA33_Quinidine_pos_50eV_1-1_01_1622.txt

CH$NAME: Quinidine CH$COMPOUND_CLASS: Natural Product; Quinoline alkaloids 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$LINK: KEGG C06527 CH$LINK: INCHIKEY LOUPRKONTZGTKE-NBGVHYBESA-N
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 3.0 bar AC$CHROMATOGRAPHY: COLUMN_NAME Shimadzu Shim-Pack XR-ODS III; C18; 2.2um; 80A; 2.0x150mm AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C AC$CHROMATOGRAPHY: FLOW_GRADIENT 5-100%B in 10min AC$CHROMATOGRAPHY: FLOW_RATE 400ul/min AC$CHROMATOGRAPHY: SOLVENT 0.1% formic acid in water (A) and Acetonitrile (B)
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: FIND_PEAK local MS$DATA_PROCESSING: WHOLE Mass++ 2.7.4
PK$SPLASH: splash10-0229-0920000000-3674f060d49c8db1881f PK$NUM_PEAK: 105 PK$PEAK: m/z int. rel.int. 81.066300 417.000000 29 95.074500 305.000000 21 105.070700 369.000000 26 106.065700 316.000000 22 107.074600 262.000000 18 108.081300 820.000000 57 110.097300 411.000000 29 117.057900 643.000000 45 120.081800 551.000000 39 122.096900 412.000000 29 124.112300 332.000000 23 129.057800 345.000000 24 131.073300 412.000000 29 134.097000 1167.000000 82 136.112500 622.000000 43 138.128000 291.000000 20 141.057600 329.000000 23 142.065400 538.000000 38 143.073200 1425.000000 100 144.079100 426.000000 30 145.052900 1739.000000 122 146.058500 307.000000 21 154.065300 1491.000000 104 155.072900 2001.000000 140 156.077500 431.000000 30 157.052600 729.000000 51 158.060100 3108.000000 217 159.067800 1432.000000 100 160.075900 9043.000000 632 161.079300 934.000000 65 166.065500 651.000000 46 167.073100 1699.000000 119 168.070700 553.000000 39 169.052400 2090.000000 146 170.059500 1553.000000 109 171.067400 1095.000000 77 172.075700 14290.000000 999 173.081700 3608.000000 252 174.055200 1480.000000 103 180.080600 640.000000 45 181.088100 535.000000 37 182.059900 1192.000000 83 183.067700 2002.000000 140 184.075400 4571.000000 320 185.080000 789.000000 55 186.091200 5345.000000 374 187.095200 732.000000 51 188.070500 991.000000 69 189.077800 1219.000000 85 190.082300 231.000000 16 192.080500 415.000000 29 193.087700 431.000000 30 194.095100 295.000000 21 195.068100 707.000000 49 196.075200 1387.000000 97 197.082600 1288.000000 90 198.090800 3039.000000 212 199.088400 1087.000000 76 200.070200 1042.000000 73 202.085900 1151.000000 80 204.080500 339.000000 24 205.083700 213.000000 15 206.095700 392.000000 27 207.094400 277.000000 19 208.099100 420.000000 29 209.083000 505.000000 35 210.091100 2130.000000 149 211.087400 1388.000000 97 212.104400 535.000000 37 213.102100 288.000000 20 214.085300 971.000000 68 218.095600 313.000000 22 219.094800 264.000000 18 220.075900 408.000000 29 221.109100 337.000000 24 222.090900 532.000000 37 223.097500 293.000000 20 224.106300 1037.000000 72 225.103000 814.000000 57 226.122500 650.000000 45 227.117400 399.000000 28 232.111700 231.000000 16 234.090600 490.000000 34 235.088400 319.000000 22 236.105300 602.000000 42 237.102100 1059.000000 74 238.119500 373.000000 26 239.118300 345.000000 24 248.106100 614.000000 43 249.105600 411.000000 29 250.121300 621.000000 43 251.118000 1953.000000 137 252.124200 680.000000 48 253.133100 972.000000 68 254.134600 184.000000 13 262.122200 286.000000 20 263.118600 371.000000 26 264.138100 610.000000 43 265.134000 662.000000 46 266.139100 228.000000 16 277.133700 367.000000 26 278.141200 171.000000 12 279.149400 252.000000 18 307.181100 617.000000 43 325.191500 266.000000 19 //