MassBank Record: BML01700

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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 40 ev; [M-H]-

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

ACCESSION: BML01700
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 40 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 1.176

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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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 8.591
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 285
MS$FOCUSED_ION: PRECURSOR_M/Z 481.1760
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000b-0493216412-111735ec428b82f35742
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  146.3133 23 267
  169.8023 26 302
  172.9356 27 314
  196.1708 22 256
  245.8631 21 244
  246.1874 28 325
  285.1628 86 999
  295.2664 51 592
  331.9923 27 314
  362.1964 24 279
  376.9157 22 256
  483.1093 50 581
  592.0651 26 302
  613.1477 20 232
  653.1127 32 372
  697.769 79 918
  713.1772 29 337
  736.8059 35 407
  754.2774 28 325
  805.9921 23 267
  967.2346 57 662
//