MassBank Record: MSBNK-Washington_State_Univ-BML01562
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
//