ACCESSION: MSBNK-Washington_State_Univ-BML80067
RECORD_TITLE: (1S,9S)-11-but-3-enyl-7,11-diazatricyclo[7.3.1.0<2,7>]trideca-2,4-dien-6-one; LC-APCI-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 0.234

CH$NAME: (1S,9S)-11-but-3-enyl-7,11-diazatricyclo[7.3.1.0<2,7>]trideca-2,4-dien-6-one
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₅H₂₀N₂O
CH$EXACT_MASS: 244.157563
CH$SMILES: C=CCCN1C[C@@H]2CC(C1)C3=CC=CC(=O)N3C2
CH$IUPAC: InChI=1S/C15H20N2O/c1-2-3-7-16-9-12-8-13(11-16)14-5-4-6-15(18)17(14)10-12/h2,4-6,12-13H,1,3,7-11H2/t12-,13?/m0/s1
CH$LINK: CHEMSPIDER 5164453
CH$LINK: PUBCHEM CID:6732846
CH$LINK: INCHIKEY ZVTFRRVBMAUIQW-UEWDXFNNSA-N

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-APCI-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 1.732
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

PK$SPLASH: splash10-0002-0090000000-db9f70ee2966b054f669
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
245.1648765 5312179 999
//