ACCESSION: MSBNK-Washington_State_Univ-BML81752
RECORD_TITLE: N-acetylcytisine; 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 0.452

CH$NAME: N-acetylcytisine
CH$NAME: 11-acetyl-6-oxo-7,11-diazatricyclo[7.3.1.0<2,7>]trideca-2,4-diene
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₁₆N₂O₂
CH$EXACT_MASS: 232.121178
CH$SMILES: CC(=O)N1CC2CC(C1)C3=CC=CC(=O)N3C2
CH$IUPAC: InChI=1S/C13H16N2O2/c1-9(16)14-6-10-5-11(8-14)12-3-2-4-13(17)15(12)7-10/h2-4,10-11H,5-8H2,1H3
CH$LINK: CHEMSPIDER 2947995
CH$LINK: PUBCHEM CID:3716901
CH$LINK: INCHIKEY WCRIKJOQMRFVPX-UHFFFAOYSA-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 3.329
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

PK$SPLASH: splash10-001i-0090000000-0d3298d4eb3dad4953bb
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
233.1284765 25551844 999
//