ACCESSION: MSBNK-Washington_State_Univ-BML01562
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 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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 6.766
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 146
MS$FOCUSED_ION: PRECURSOR_M/Z 345.1268
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0002-0900000000-cff1573b4c3b91e1d89e
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  109.052 352 219
  109.0797 20 12
  110.0575 32 20
  117.0578 33 21
  118.0575 22 14
  118.0674 31 19
  122.056 21 13
  131.0668 22 14
  131.0761 42 26
  133.0536 44 27
  134.06 343 214
  146.0594 1604 999
  146.0916 64 40
  146.11 33 21
  147.0675 837 521
  147.1034 36 22
  148.0724 97 60
  148.077 46 29
  155.0163 471 293
  159.0669 67 42
  160.0742 120 75
  161.0804 22 14
  189.1001 33 21
  198.0598 60 37
  345.1255 149 93
//