ACCESSION: MSBNK-Washington_State_Univ-BML01353
RECORD_TITLE: 11-(phenylcarbonyl)-7,11-diazatricyclo[7.3.1.0<2,7>]trideca-2,4-dien-6-one; LC-ESI-QTOF; MS2; CE 10 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 0.734

CH$NAME: 11-(phenylcarbonyl)-7,11-diazatricyclo[7.3.1.0<2,7>]trideca-2,4-dien-6-one
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₈H₁₈N₂O₂
CH$EXACT_MASS: 294.136828
CH$SMILES: C1C2CN(CC1C3=CC=CC(=O)N3C2)C(=O)C4=CC=CC=C4
CH$IUPAC: InChI=1S/C18H18N2O2/c21-17-8-4-7-16-15-9-13(11-20(16)17)10-19(12-15)18(22)14-5-2-1-3-6-14/h1-8,13,15H,9-12H2
CH$LINK: CHEMSPIDER 2776324
CH$LINK: PUBCHEM CID:3537816
CH$LINK: INCHIKEY HODDQHCNQOBZKP-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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$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 5.408
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 295
MS$FOCUSED_ION: PRECURSOR_M/Z 295.1441
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0002-0190000000-4eae0340b03c05e12ae2
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
105.0318 67 219
295.1423 306 999
//