MassBank Record: FIO00429



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

ACCESSION: FIO00429
RECORD_TITLE: Colchicine; 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] CB194_Colchicine_pos_50eV_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 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 267.101400 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0gc1-0192000000-dcb2736f710df3f17b01 PK$NUM_PEAK: 163 PK$PEAK: m/z int. rel.int. 119.049400 250.000000 16 133.052700 741.000000 48 137.060000 1772.000000 116 138.057200 247.000000 16 145.064900 480.000000 31 146.061000 257.000000 17 147.044500 287.000000 19 148.052300 385.000000 25 150.055500 1094.000000 71 151.075400 551.000000 36 152.070800 856.000000 56 158.060700 274.000000 18 160.075900 495.000000 32 161.060000 440.000000 29 163.075200 372.000000 24 164.070600 259.000000 17 165.077500 925.000000 60 166.062600 370.000000 24 167.085600 400.000000 26 173.059800 356.000000 23 174.067300 269.000000 18 175.063700 456.000000 30 176.071000 1707.000000 112 177.054900 583.000000 38 178.077900 373.000000 24 179.070300 990.000000 65 181.086000 2617.000000 171 182.072300 386.000000 25 183.080200 435.000000 28 188.071000 773.000000 51 189.072700 302.000000 20 190.084800 465.000000 30 191.070400 715.000000 47 192.065800 784.000000 51 193.067100 375.000000 25 194.073100 551.000000 36 195.080200 1672.000000 109 196.086900 796.000000 52 197.059500 546.000000 36 198.066900 454.000000 30 199.075100 862.000000 56 203.093700 1008.000000 66 204.065700 858.000000 56 205.066600 823.000000 54 206.074400 952.000000 62 207.080500 1981.000000 129 208.086600 872.000000 57 209.095500 1191.000000 78 210.067200 777.000000 51 211.075100 1612.000000 105 212.082300 1217.000000 80 213.089100 602.000000 39 215.070000 319.000000 21 217.065400 306.000000 20 218.077500 364.000000 24 219.082600 882.000000 58 220.089700 672.000000 44 221.095400 901.000000 59 222.067500 774.000000 51 223.075100 2965.000000 194 224.082600 2948.000000 193 225.089500 1751.000000 114 226.096800 956.000000 62 227.070200 3250.000000 212 228.075200 665.000000 43 229.085000 394.000000 26 233.059700 703.000000 46 234.067400 936.000000 61 234.112100 677.000000 44 235.075300 3884.000000 254 236.081600 2177.000000 142 237.090300 3251.000000 212 238.096100 1379.000000 90 239.106200 4740.000000 310 240.078000 2878.000000 188 241.085400 3358.000000 219 242.092200 2058.000000 134 243.065200 833.000000 54 244.072200 355.000000 23 247.075500 785.000000 51 248.081900 947.000000 62 249.090200 1671.000000 109 250.091600 1396.000000 91 251.070500 5921.000000 387 252.077500 4963.000000 324 253.084200 2633.000000 172 254.090000 1319.000000 86 255.101100 4065.000000 266 256.071000 1110.000000 73 257.080200 847.000000 55 258.088000 603.000000 39 259.095700 476.000000 31 262.086400 534.000000 35 263.070100 2687.000000 176 264.101700 1605.000000 105 265.085600 4113.000000 269 266.092200 2933.000000 192 267.101400 15290.000000 999 268.099900 4588.000000 300 269.080500 2996.000000 196 270.088000 3178.000000 208 271.094000 1492.000000 97 272.094900 598.000000 39 273.111100 458.000000 30 276.101400 430.000000 28 277.085100 1167.000000 76 278.086200 1601.000000 105 279.065500 3366.000000 220 280.097500 2850.000000 186 281.114300 1590.000000 104 282.121300 4156.000000 272 283.096600 9195.000000 601 284.098800 2350.000000 154 285.110400 3002.000000 196 286.108500 2311.000000 151 287.091400 2755.000000 180 288.095600 475.000000 31 291.092700 280.000000 18 292.097200 1422.000000 93 293.081100 2068.000000 135 294.112100 2651.000000 173 295.096300 11000.000000 719 296.094300 4022.000000 263 297.108000 1291.000000 84 298.117800 1625.000000 106 299.117100 1266.000000 83 300.123100 6507.000000 425 301.128500 1873.000000 122 302.115300 527.000000 34 306.112400 559.000000 37 307.119400 318.000000 21 308.128100 1287.000000 84 309.104900 1000.000000 65 310.110800 3727.000000 244 311.091600 8369.000000 547 312.122600 1784.000000 117 313.097300 916.000000 60 314.102600 2012.000000 131 315.107700 519.000000 34 316.152900 196.000000 13 320.091700 347.000000 23 321.099400 373.000000 24 322.106600 245.000000 16 323.114800 407.000000 27 324.123000 3068.000000 200 325.107800 1267.000000 83 326.114000 1271.000000 83 327.113600 508.000000 33 328.118200 3123.000000 204 329.122700 752.000000 49 334.107300 201.000000 13 336.123300 287.000000 19 337.094500 212.000000 14 338.138900 459.000000 30 339.146100 665.000000 43 340.152900 443.000000 29 341.137900 321.000000 21 342.134000 1982.000000 129 343.139500 796.000000 52 351.110200 235.000000 15 352.117400 412.000000 27 358.165300 343.000000 22 366.134000 200.000000 13 //