ACCESSION: MSBNK-Washington_State_Univ-BML01550
RECORD_TITLE: 3-[(4-methylphenyl)sulfonyl]-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one, 11-[(4-methylphenyl)sulfonyl]-7,11-diazatricyclo[7.3.1.0<2,7>]trideca-2,4-dien -6-one; LC-ESI-QTOF; MS2; CE 20 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 0.917

CH$NAME: 3-[(4-methylphenyl)sulfonyl]-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one, 11-[(4-methylphenyl)sulfonyl]-7,11-diazatricyclo[7.3.1.0<2,7>]trideca-2,4-dien -6-one
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₈H₂₀N₂O₃S
CH$EXACT_MASS: 344.119464
CH$SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2CC3CC(C2)C4=CC=CC(=O)N4C3
CH$IUPAC: InChI=1S/C18H20N2O3S/c1-13-5-7-16(8-6-13)24(22,23)19-10-14-9-15(12-19)17-3-2-4-18(21)20(17)11-14/h2-8,14-15H,9-12H2,1H3
CH$LINK: CHEMSPIDER 2407712
CH$LINK: PUBCHEM CID:3155738
CH$LINK: INCHIKEY IEMDPPNEUUFQGC-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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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 6.766
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 345
MS$FOCUSED_ION: PRECURSOR_M/Z 345.1268
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0002-0209000000-304a0dd86aeb7b505d79
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  104.9925 42 5
  109.0513 160 18
  110.0612 28 3
  134.0613 98 11
  146.0598 210 24
  147.0668 902 104
  147.0874 21 2
  147.1038 37 4
  148.0722 31 4
  155.0155 524 60
  155.0509 25 3
  159.0632 20 2
  160.0735 92 11
  163.0981 39 4
  189.1004 93 11
  190.1098 138 16
  198.0569 393 45
  345.1261 8680 999
//