ACCESSION: MSBNK-NaToxAq-NA002688
RECORD_TITLE: Colchicine; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+
DATE: 2020.02.21
AUTHORS: Tobias Schulze, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2020 by Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 2258

CH$NAME: Colchicine
CH$NAME: N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₂H₂₅NO₆
CH$EXACT_MASS: 399.1682
CH$SMILES: CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC
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$LINK: PUBCHEM CID:6167
CH$LINK: INCHIKEY IAKHMKGGTNLKSZ-INIZCTEOSA-N
CH$LINK: CHEMSPIDER 5933
CH$LINK: COMPTOX DTXSID5024845

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.282 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 116.9858
MS$FOCUSED_ION: PRECURSOR_M/Z 400.1755
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.14.1

PK$SPLASH: splash10-0r2c-0039100000-2cee8a0e8e7f3beaf92e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  137.0596 C8H9O2+ 1 137.0597 -0.54
  152.0711 C8H10NO2+ 1 152.0706 3.21
  181.0859 C10H13O3+ 1 181.0859 0.05
  234.1125 C13H16NO3+ 1 234.1125 0.01
  250.0987 C17H14O2+ 1 250.0988 -0.45
  252.1156 C17H16O2+ 1 252.1145 4.35
  266.0938 C17H14O3+ 1 266.0937 0.21
  267.1018 C17H15O3+ 1 267.1016 0.73
  268.1099 C17H16O3+ 1 268.1094 1.82
  270.1254 C17H18O3+ 1 270.125 1.48
  278.0936 C18H14O3+ 1 278.0937 -0.68
  279.1011 C18H15O3+ 1 279.1016 -1.71
  281.1171 C18H17O3+ 1 281.1172 -0.48
  282.1253 C18H18O3+ 1 282.125 0.88
  283.0971 C17H15O4+ 1 283.0965 2.16
  283.1317 C18H19O3+ 1 283.1329 -4.23
  284.1044 C17H16O4+ 1 284.1043 0.39
  285.1123 C17H17O4+ 1 285.1121 0.67
  286.1207 C17H18O4+ 1 286.12 2.54
  294.0893 C18H14O4+ 1 294.0887 2.22
  294.1136 C18H16NO3+ 1 294.1125 3.96
  295.0969 C18H15O4+ 1 295.0965 1.24
  295.1204 C18H17NO3+ 1 295.1203 0.49
  296.0929 C17H14NO4+ 1 296.0917 3.88
  297.1118 C18H17O4+ 1 297.1121 -1.12
  297.1362 C18H19NO3+ 1 297.1359 0.71
  298.1202 C18H18O4+ 1 298.12 0.69
  298.1439 C18H20NO3+ 1 298.1438 0.36
  300.099 C17H16O5+ 1 300.0992 -0.7
  302.1144 C17H18O5+ 1 302.1149 -1.69
  308.1036 C19H16O4+ 1 308.1043 -2.33
  308.1281 C19H18NO3+ 1 308.1281 -0.17
  309.1122 C19H17O4+ 1 309.1121 0.1
  309.1372 C19H19NO3+ 1 309.1359 4.03
  310.1199 C19H18O4+ 1 310.12 -0.23
  311.0917 C18H15O5+ 1 311.0914 0.83
  311.1164 C18H17NO4+ 1 311.1152 3.76
  312.1231 C18H18NO4+ 1 312.123 0.28
  313.1076 C18H17O5+ 1 313.1071 1.82
  313.1434 C19H21O4+ 1 313.1434 0.04
  314.1375 C18H20NO4+ 1 314.1387 -3.69
  316.1545 C18H22NO4+ 1 316.1543 0.6
  324.1231 C19H18NO4+ 1 324.123 0.17
  325.1096 C22H15NO2+ 1 325.1097 -0.3
  325.1319 C19H19NO4+ 1 325.1309 3.32
  326.1152 C19H18O5+ 1 326.1149 1.05
  326.1388 C19H20NO4+ 1 326.1387 0.37
  327.1478 C19H21NO4+ 1 327.1465 4.06
  328.1185 C18H18NO5+ 1 328.1179 1.53
  330.1336 C18H20NO5+ 1 330.1336 0.06
  330.1696 C19H24NO4+ 1 330.17 -1.08
  339.1466 C20H21NO4+ 1 339.1465 0.34
  340.1545 C20H22NO4+ 1 340.1543 0.48
  341.1384 C20H21O5+ 1 341.1384 0.28
  342.1339 C19H20NO5+ 1 342.1336 0.79
  343.1413 C19H21NO5+ 1 343.1414 -0.31
  350.139 C21H20NO4+ 1 350.1387 1
  352.1178 C20H18NO5+ 1 352.1179 -0.43
  354.1698 C21H24NO4+ 1 354.17 -0.43
  357.1585 C20H23NO5+ 1 357.1571 4.03
  358.165 C20H24NO5+ 1 358.1649 0.32
  367.142 C21H21NO5+ 1 367.1414 1.69
  368.1486 C21H22NO5+ 1 368.1492 -1.74
  382.1649 C22H24NO5+ 1 382.1649 -0.01
  400.1757 C22H26NO6+ 1 400.1755 0.55
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  137.0596 2307.4 34
  152.0711 1572.6 23
  181.0859 4629.6 68
  234.1125 9483.9 139
  250.0987 1620 23
  252.1156 1110.4 16
  266.0938 1863.9 27
  267.1018 4888.2 72
  268.1099 2643.9 38
  270.1254 1907.6 28
  278.0936 5724 84
  279.1011 1446.1 21
  281.1171 9761.9 143
  282.1253 37318.3 549
  283.0971 3462.7 51
  283.1317 1668.9 24
  284.1044 1977.1 29
  285.1123 15075.4 222
  286.1207 1185.3 17
  294.0893 4403.4 64
  294.1136 1758.1 25
  295.0969 8585.7 126
  295.1204 6323.1 93
  296.0929 1201.5 17
  297.1118 2208.4 32
  297.1362 1748.6 25
  298.1202 11763.6 173
  298.1439 9355.2 137
  300.099 1271.8 18
  302.1144 2325.9 34
  308.1036 1149.5 16
  308.1281 4138.5 60
  309.1122 16300.6 240
  309.1372 1494.9 22
  310.1199 49429.5 728
  311.0917 5936.3 87
  311.1164 4288.5 63
  312.1231 1348.4 19
  313.1076 6146.7 90
  313.1434 14877.8 219
  314.1375 1771.5 26
  316.1545 5219.3 76
  324.1231 3963.5 58
  325.1096 1195.6 17
  325.1319 4351.2 64
  326.1152 21687.9 319
  326.1388 29594.1 436
  327.1478 1819 26
  328.1185 5983.6 88
  330.1336 2594.2 38
  330.1696 2277.8 33
  339.1466 4978.5 73
  340.1545 15659 230
  341.1384 35569.9 524
  342.1339 4559.1 67
  343.1413 6391.5 94
  350.139 1556.9 22
  352.1178 1544.6 22
  354.1698 2865.7 42
  357.1585 2756.1 40
  358.165 67797.5 999
  367.142 5658.3 83
  368.1486 1557.1 22
  382.1649 12092.8 178
  400.1757 50672.9 746
//