ACCESSION: MSBNK-Washington_State_Univ-BML00790
RECORD_TITLE: Seneciphylline; LC-ESI-QTOF; MS2; CE 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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$FOCUSED_ION: BASE_PEAK 334
MS$FOCUSED_ION: PRECURSOR_M/Z 334.1649
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-0209000000-7cbd105afb11dcff3f34
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  103.0539 23 13
  105.069 27 15
  118.0665 40 23
  120.0812 197 112
  122.0953 54 31
  123.0858 21 12
  138.0903 184 105
  151.0712 71 40
  288.1567 44 25
  306.1702 143 81
  334.1626 1759 999
//