ACCESSION: MSBNK-NaToxAq-NA002294
RECORD_TITLE: Colchicine; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30% (nominal)
AC$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$SPLASH: splash10-0udi-0005900000-68f0f0030e0ec20f933a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  282.1253 C18H18O3+ 1 282.125 0.89
  310.1199 C19H18O4+ 1 310.12 -0.3
  313.1435 C19H21O4+ 1 313.1434 0.27
  326.1155 C19H18O5+ 1 326.1149 1.79
  326.1389 C19H20NO4+ 1 326.1387 0.56
  340.1538 C20H22NO4+ 1 340.1543 -1.72
  341.1385 C20H21O5+ 1 341.1384 0.51
  358.165 C20H24NO5+ 1 358.1649 0.19
  368.149 C21H22NO5+ 1 368.1492 -0.56
  382.165 C22H24NO5+ 1 382.1649 0.14
  400.1758 C22H26NO6+ 1 400.1755 0.79
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  282.1253 7665.4 38
  310.1199 13136.9 66
  313.1435 8507.8 42
  326.1155 4933.4 24
  326.1389 13117.9 66
  340.1538 5564.2 28
  341.1385 24184.2 121
  358.165 40322.5 203
  368.149 3438.6 17
  382.165 13954 70
  400.1758 198253.5 999
//