ACCESSION: MSBNK-Washington_State_Univ-BML00784
RECORD_TITLE: N-methylcorydaldine; LC-ESI-QTOF; MS2; CE 10 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 0.796

CH$NAME: N-methylcorydaldine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₁₅NO₃
CH$EXACT_MASS: 221.105193
CH$SMILES: CN1CCC2=CC(=C(C=C2C1=O)OC)OC
CH$IUPAC: InChI=1S/C12H15NO3/c1-13-5-4-8-6-10(15-2)11(16-3)7-9(8)12(13)14/h6-7H,4-5H2,1-3H3
CH$LINK: CAS 6514-05-2
CH$LINK: CHEMSPIDER 268700
CH$LINK: PUBCHEM CID:303906
CH$LINK: INCHIKEY BDIZBBGNYDRCCA-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID80307685

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$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 5.830
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 222
MS$FOCUSED_ION: PRECURSOR_M/Z 222.1125
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0290000000-58dac9558eed17365e8f
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  165.0896 1353 292
  165.1305 38 8
  165.1601 28 6
  179.071 23 5
  191.0688 52 11
  194.1179 67 14
  204.0996 58 12
  206.0782 25 5
  222.1113 4636 999
//