ACCESSION: MSBNK-Washington_State_Univ-BML01669
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 1.171

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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 8.635
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 165
MS$FOCUSED_ION: PRECURSOR_M/Z 483.1906
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-0900000000-61d3bb732d347e2cb713
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  105.0714 97 67
  133.0655 92 63
  134.0662 21 14
  134.077 39 27
  135.0447 41 28
  135.0791 96 66
  149.0611 28 19
  150.0652 410 282
  160.0733 83 57
  165.0897 1452 999
  165.1288 55 38
  216.1092 43 30
  283.1321 27 19
  297.1458 20 14
  336.1171 20 14
  431.1858 25 17
  447.2156 84 58
  483.1845 54 37
  483.2193 21 14
//