ACCESSION: MSBNK-Washington_State_Univ-BML80070
RECORD_TITLE: (1S,9S)-11-methyl-7,11-diazatricyclo[7.3.1.0<2,7>]trideca-2,4-dien-6-one; LC-ESI-QTOF; MS; POSITIVE
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 0.090

CH$NAME: (1S,9S)-11-methyl-7,11-diazatricyclo[7.3.1.0<2,7>]trideca-2,4-dien-6-one
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₁₆N₂O
CH$EXACT_MASS: 204.126263
CH$SMILES: CN1C[C@@H]2CC(C1)C3=CC=CC(=O)N3C2
CH$IUPAC: InChI=1S/C12H16N2O/c1-13-6-9-5-10(8-13)11-3-2-4-12(15)14(11)7-9/h2-4,9-10H,5-8H2,1H3/t9-,10?/m0/s1
CH$LINK: CHEMSPIDER 23931223
CH$LINK: PUBCHEM CID:6545858
CH$LINK: INCHIKEY CULUKMPMGVXCEI-RGURZIINSA-N
CH$LINK: COMPTOX DTXSID80876866

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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 0.665
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

PK$SPLASH: splash10-0a4i-0090000000-33a9a650fc3c2a485169
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
205.1335765 603953 999
//