ACCESSION: MSBNK-Washington_State_Univ-BML00169
RECORD_TITLE: Ricinine; 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 0.369

CH$NAME: Ricinine
CH$NAME: 4-methoxy-1-methyl-2-oxohydropyridine-3-carbonitrile
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₈N₂O₂
CH$EXACT_MASS: 164.058578
CH$SMILES: CN1C=CC(=C(C1=O)C#N)OC
CH$IUPAC: InChI=1S/C8H8N2O2/c1-10-4-3-7(12-2)6(5-9)8(10)11/h3-4H,1-2H3
CH$LINK: CAS 524-40-3
CH$LINK: CHEMSPIDER 10216
CH$LINK: PUBCHEM CID:10666
CH$LINK: INCHIKEY PETSAYFQSGAEQY-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID50200412

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 2.725
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 165
MS$FOCUSED_ION: PRECURSOR_M/Z 165.0659
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-02ti-0900000000-02608c6cedb37af73052
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  108.0418 50 282
  110.0622 90 508
  122.049 26 147
  138.0546 156 880
  150.0407 40 226
  165.0656 177 999
//