ACCESSION: MSBNK-NaToxAq-NA002293
RECORD_TITLE: Colchicine; LC-ESI-ITFT; MS2; CE: 25%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25% (nominal)
AC$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 9.254 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 400.1756
MS$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$SPLASH: splash10-0udi-0001900000-6894a14c733f9cf1a4d6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  282.1259 C18H18O3+ 1 282.125 3.05
  310.1205 C19H18O4+ 1 310.12 1.77
  313.1438 C19H21O4+ 1 313.1434 1.24
  326.1157 C19H18O5+ 1 326.1149 2.45
  326.1386 C19H20NO4+ 1 326.1387 -0.19
  340.1541 C20H22NO4+ 1 340.1543 -0.82
  341.1385 C20H21O5+ 1 341.1384 0.33
  358.1648 C20H24NO5+ 1 358.1649 -0.15
  368.1491 C21H22NO5+ 1 368.1492 -0.31
  382.1657 C22H24NO5+ 1 382.1649 2.06
  400.1758 C22H26NO6+ 1 400.1755 0.79
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  282.1259 1405.4 4
  310.1205 3314.8 10
  313.1438 4465.7 14
  326.1157 1342.4 4
  326.1386 5925.7 18
  340.1541 1451.3 4
  341.1385 11010.9 34
  358.1648 15819.7 49
  368.1491 2306.6 7
  382.1657 8852.5 27
  400.1758 318375.5 999
//