ACCESSION: MSBNK-Washington_State_Univ-BML00802
RECORD_TITLE: N-acetylcytisine; 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 0.447

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-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 3.273
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 148
MS$FOCUSED_ION: PRECURSOR_M/Z 233.1285
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0002-0900000000-20e73f155c88731a715d
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  103.0544 169 132
  104.0503 48 38
  105.0728 86 67
  106.071 28 22
  115.0541 254 199
  116.0553 45 35
  117.058 232 182
  117.0891 24 19
  120.0786 220 172
  120.0998 21 16
  122.0621 75 59
  122.0868 38 30
  130.0672 76 60
  130.0966 21 16
  131.0497 44 34
  131.0634 102 80
  132.0415 48 38
  132.0796 264 207
  133.0543 77 60
  133.4502 22 17
  134.0548 29 23
  134.0958 34 27
  134.1097 22 17
  140.0433 50 39
  142.064 165 129
  142.0779 24 19
  143.072 41 32
  145.0441 47 37
  145.0578 45 35
  146.0594 222 174
  146.1066 47 37
  147.0569 28 22
  148.0728 1276 999
  148.1084 62 49
  148.1281 40 31
  148.1868 20 16
  149.0889 28 22
  160.0768 156 122
  160.0978 22 17
  162.0904 218 171
  231.6781 20 16
//