ACCESSION: MSBNK-Washington_State_Univ-BML00399
RECORD_TITLE: Isocorydine; 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 0.572

CH$NAME: Isocorydine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₀H₂₃NO₄
CH$EXACT_MASS: 341.162708
CH$SMILES: CN1CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)OC)OC
CH$IUPAC: InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)20(25-4)18-16(12)13(21)9-11-5-6-14(23-2)19(22)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3
CH$LINK: CAS 36284-37-4
CH$LINK: CHEMSPIDER 44304
CH$LINK: PUBCHEM CID:48704
CH$LINK: INCHIKEY QELDJEKNFOQJOY-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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$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 4.203
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 342
MS$FOCUSED_ION: PRECURSOR_M/Z 342.1700
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-01r6-0079000000-155b86461d73d53d96e1
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  205.0612 21 12
  236.0851 104 61
  247.0738 73 43
  248.0802 168 99
  248.1219 21 12
  249.0858 58 34
  251.1099 120 71
  263.9753 30 18
  264.0739 78 46
  265.084 80 47
  267.0971 54 32
  279.1011 1132 665
  279.1557 48 28
  280.1083 117 69
  280.1391 27 16
  293.1238 26 15
  296.102 228 134
  299.1383 34 20
  310.1447 43 25
  311.1261 999 587
  311.1825 60 35
  311.2285 22 13
  311.2887 22 13
  311.5378 24 14
  342.1698 1700 999
//