ACCESSION: MSBNK-Washington_State_Univ-BML00801
RECORD_TITLE: Seneciphylline; 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 0.399

CH$NAME: Seneciphylline
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₈H₂₃NO₅
CH$EXACT_MASS: 333.157623
CH$SMILES: CC=C1CC(=C)C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O
CH$IUPAC: InChI=1S/C18H23NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3
CH$LINK: CAS 480-81-9
CH$LINK: CHEMSPIDER 454657
CH$LINK: PUBCHEM CID:521227
CH$LINK: INCHIKEY FCEVNJIUIMLVML-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 2.920
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 120
MS$FOCUSED_ION: PRECURSOR_M/Z 334.1649
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0900000000-2487f79255b53460063f
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  103.0553 40 159
  103.0602 37 147
  106.0708 33 131
  107.0714 29 115
  108.0805 56 222
  109.0642 84 333
  110.0951 58 230
  118.0633 114 452
  120.0797 252 999
  121.0654 42 167
  122.1017 38 151
  123.078 64 254
  133.064 28 111
  138.0898 146 579
  140.1057 21 83
  151.0748 26 103
  306.1573 24 95
//