MassBank Record: FIO00428



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

ACCESSION: FIO00428
RECORD_TITLE: Colchicine; 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] CB194_Colchicine_pos_40eV_CB000068.txt

CH$NAME: Colchicine CH$COMPOUND_CLASS: Natural Product; Alkaloid CH$FORMULA: C22H25NO6 CH$EXACT_MASS: 399.16819 CH$SMILES: COC(=C3)C(=O)C=C(C(NC(C)=O)2)C(=C3)c(c(CC2)1)c(OC)c(OC)c(OC)c1 CH$IUPAC: InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1 CH$LINK: CAS 64-86-8 CH$LINK: CHEBI 27882 CH$LINK: KEGG C07592 CH$LINK: KNAPSACK C00002327 CH$LINK: NIKKAJI J9.267C CH$LINK: PUBCHEM 9794
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 282.124400 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-03gi-0096000000-1604b0f123208b25b949 PK$NUM_PEAK: 164 PK$PEAK: m/z int. rel.int. 137.059800 1299.000000 85 138.055800 249.000000 16 145.064800 287.000000 19 150.055100 325.000000 21 151.075300 572.000000 37 152.070800 996.000000 65 160.075500 278.000000 18 161.059800 198.000000 13 163.075300 229.000000 15 165.078400 1026.000000 67 166.063000 204.000000 13 167.070100 245.000000 16 173.059700 378.000000 25 175.063200 355.000000 23 176.070600 777.000000 51 177.054700 291.000000 19 178.062200 260.000000 17 179.070100 551.000000 36 181.085800 2761.000000 181 182.089500 288.000000 19 188.081700 391.000000 26 190.085600 441.000000 29 191.070500 431.000000 28 192.066300 264.000000 17 193.073000 443.000000 29 194.093400 301.000000 20 195.080500 295.000000 19 202.086000 258.000000 17 203.093700 968.000000 63 204.065800 438.000000 29 205.085200 542.000000 35 206.080300 459.000000 30 207.101200 1389.000000 91 208.087400 242.000000 16 209.095200 292.000000 19 211.075400 334.000000 22 212.082600 235.000000 15 218.079700 214.000000 14 219.087900 760.000000 50 220.094400 540.000000 35 221.096200 447.000000 29 222.109500 245.000000 16 223.075100 658.000000 43 224.082400 610.000000 40 225.090300 637.000000 42 226.098100 645.000000 42 227.070200 685.000000 45 231.101100 288.000000 19 234.112200 2304.000000 151 235.075300 1415.000000 93 235.116400 397.000000 26 236.081400 648.000000 42 237.090300 970.000000 64 238.097300 823.000000 54 239.106200 2001.000000 131 240.077900 694.000000 45 241.085500 1045.000000 68 242.093200 1480.000000 97 243.098100 370.000000 24 245.104600 259.000000 17 246.111200 249.000000 16 247.075500 408.000000 27 248.082800 612.000000 40 249.090500 1119.000000 73 250.097500 1425.000000 93 251.070400 2086.000000 137 252.077600 1379.000000 90 253.085000 1133.000000 74 254.092400 1044.000000 68 255.101100 2152.000000 141 256.107000 865.000000 57 257.116000 591.000000 39 258.088400 758.000000 50 259.093500 246.000000 16 262.062700 261.000000 17 263.070400 1447.000000 95 264.101500 766.000000 50 265.085800 1966.000000 129 266.093100 2431.000000 159 267.101300 9286.000000 608 268.104000 2635.000000 173 269.080600 1383.000000 91 270.088100 2943.000000 193 271.095000 1333.000000 87 272.101900 463.000000 30 273.111800 759.000000 50 276.078200 343.000000 22 277.085500 1245.000000 82 278.092800 3380.000000 221 279.065700 2340.000000 153 280.098700 1964.000000 129 281.116600 3957.000000 259 282.124400 15259.000000 999 283.096600 7488.000000 490 284.102200 2591.000000 170 285.111800 7991.000000 523 286.113600 1793.000000 117 287.091400 2321.000000 152 288.095800 419.000000 27 291.099900 203.000000 13 292.098100 1033.000000 68 293.081300 1583.000000 104 294.088600 2895.000000 190 295.096400 12142.000000 795 296.095100 3470.000000 227 297.110600 1647.000000 108 298.119500 6056.000000 396 299.121800 1992.000000 130 300.123300 4655.000000 305 301.129800 2279.000000 149 302.114700 1769.000000 116 303.118800 361.000000 24 306.112700 428.000000 28 307.119500 545.000000 36 308.128000 1936.000000 127 309.111600 4126.000000 270 310.118800 14972.000000 980 311.091700 11278.000000 738 312.122600 2375.000000 155 313.142900 2370.000000 155 314.103800 2041.000000 134 315.110200 928.000000 61 316.153800 1474.000000 97 317.157300 236.000000 15 320.092100 278.000000 18 321.099600 314.000000 21 322.143500 244.000000 16 323.119200 509.000000 33 324.123100 3879.000000 254 325.129300 1920.000000 126 326.115200 6808.000000 446 327.143700 1733.000000 113 328.118100 7184.000000 470 329.123800 2007.000000 131 330.132200 823.000000 54 334.106800 240.000000 16 335.113600 235.000000 15 336.122600 582.000000 38 337.094900 186.000000 12 338.138600 674.000000 44 339.146200 2083.000000 136 340.153800 3001.000000 196 341.138500 4264.000000 279 342.134700 4387.000000 287 343.140500 2924.000000 191 344.143300 478.000000 31 350.138300 286.000000 19 351.145400 211.000000 14 352.118200 1215.000000 80 353.122000 307.000000 20 354.169800 515.000000 34 357.156800 364.000000 24 358.165000 7254.000000 475 359.168300 1307.000000 86 360.171200 213.000000 14 366.133500 458.000000 30 367.141100 1163.000000 76 368.146100 389.000000 25 370.128400 164.000000 11 382.165200 1017.000000 67 383.168600 240.000000 16 384.145000 411.000000 27 400.175600 1959.000000 128 401.178600 473.000000 31 //