MassBank Record: BML80965

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Colchicine; LC-ESI-QTOF; MS; POSITIVE

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: BML80965
RECORD_TITLE: Colchicine; LC-ESI-QTOF; MS; POSITIVE
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 0.979

CH$NAME: Colchicine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C22H25NO6
CH$EXACT_MASS: 399.168188
CH$SMILES: CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC
CH$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)
CH$LINK: CAS 64-86-8
CH$LINK: CHEMSPIDER 2731
CH$LINK: PUBCHEM CID:2833
CH$LINK: INCHIKEY IAKHMKGGTNLKSZ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID20274387

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.217
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

PK$SPLASH: splash10-0udi-0000900000-ce5ec1f7b9f845e10782
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  400.1754765 900902 999
  422.157418 257071 285
//