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MassBank Record: BML01647

11-(6-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-4-chloro-1,3,5-triazin-2-yl)-7,11- diazatricyclo[7.3.1.0<2,7>]trideca-2,4-dien-6-one; LC-ESI-QTOF; MS2; CE 10 ev; [M+H]+

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

ACCESSION: BML01647
RECORD_TITLE: 11-(6-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-4-chloro-1,3,5-triazin-2-yl)-7,11- diazatricyclo[7.3.1.0<2,7>]trideca-2,4-dien-6-one; LC-ESI-QTOF; MS2; CE 10 ev; [M+H]+
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 1.171

CH$NAME: 11-(6-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-4-chloro-1,3,5-triazin-2-yl)-7,11- diazatricyclo[7.3.1.0<2,7>]trideca-2,4-dien-6-one
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C24H27ClN6O3
CH$EXACT_MASS: 482.183316
CH$SMILES: COC1=C(C=C(C=C1)CCNC2=NC(=NC(=N2)N3CC4CC(C3)C5=CC=CC(=O)N5C4)Cl)OC
CH$IUPAC: InChI=1S/C24H27ClN6O3/c1-33-19-7-6-15(11-20(19)34-2)8-9-26-23-27-22(25)28-24(29-23)30-12-16-10-17(14-30)18-4-3-5-21(32)31(18)13-16/h3-7,11,16-17H,8-10,12-14H2,1-2H3,(H,26,27,28,29)
CH$LINK: CHEMSPIDER 2816469
CH$LINK: PUBCHEM CID:3579737
CH$LINK: INCHIKEY DRVRFMGQMHIZLI-UHFFFAOYSA-N

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
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 8.635
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 483
MS$FOCUSED_ION: PRECURSOR_M/Z 483.1906
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-0000900000-e501e66544f9f367e93f
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  165.0893 118 52
  447.2278 29 13
  483.1901 2258 999
//

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