ACCESSION: MSBNK-Athens_Univ-AU117208
RECORD_TITLE: Colchicine; LC-ESI-QTOF; MS2; HILIC; CE: 20 eV; R=35000; [M+H]+
DATE: 2016.02.25
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1172

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$EXACT_MASS: 399.1681875
CH$SMILES: C/C(=N\[C@H]1CCc2cc(c(c(c2-c3c1cc(=O)c(cc3)OC)OC)OC)OC)/O
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 30512-31-3
CH$LINK: CHEBI 27882
CH$LINK: PUBCHEM CID:6167
CH$LINK: INCHIKEY IAKHMKGGTNLKSZ-INIZCTEOSA-N
CH$LINK: CHEMSPIDER 5933
CH$LINK: COMPTOX DTXSID5024845

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.017 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 400.1767
MS$FOCUSED_ION: PRECURSOR_M/Z 400.1755
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-0udi-0001900000-e857294d62908b2c92bf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  282.1249 C18H18O3+ 2 282.125 -0.39
  309.1122 C19H17O4+ 2 309.1121 0.14
  310.1196 C19H18O4+ 2 310.12 -1.14
  313.1432 C19H21O4+ 2 313.1434 -0.83
  326.1386 C19H20NO4+ 1 326.1387 -0.35
  341.1388 C20H21O5+ 1 341.1384 1.29
  342.1414 C19[13]CH21O5+ 1 342.1423 -2.37
  358.1655 C20H24NO5+ 1 358.1649 1.59
  359.1688 C19[13]CH24NO5+ 1 359.1688 -0.09
  368.1497 C21H22NO5+ 1 368.1492 1.27
  382.1654 C22H24NO5+ 1 382.1649 1.27
  383.1689 C21[13]CH24NO5+ 1 383.1688 0.17
  400.1771 C22H26NO6+ 1 400.1755 4.14
  401.1798 C21[13]CH26NO6+ 1 401.1794 1.02
  402.1822 C20[13]C2H26NO6+ 1 402.1827 -1.38
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  282.1249 17928 7
  309.1122 14712 5
  310.1196 33980 13
  313.1432 22132 8
  326.1386 30728 12
  341.1388 61964 24
  342.1414 14064 5
  358.1655 122780 49
  359.1688 22896 9
  368.1497 16104 6
  382.1654 53056 21
  383.1689 12832 5
  400.1771 2493836 999
  401.1798 680948 272
  402.1822 68572 27
//