ACCESSION: MSBNK-Washington_State_Univ-BML00413
RECORD_TITLE: Isocorydine; 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 0.572

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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 4.203
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 279
MS$FOCUSED_ION: PRECURSOR_M/Z 342.1700
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-01u1-0090000000-76de356bdef5946a7135
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  180.0895 23 23
  182.0605 32 31
  207.0767 25 25
  219.0829 29 29
  231.0783 20 20
  233.101 21 21
  236.0805 242 238
  237.0913 21 21
  238.0692 30 30
  247.0763 99 97
  248.0825 364 358
  249.0974 32 31
  251.1063 160 157
  253.0869 23 23
  261.0874 27 27
  263.0571 28 28
  264.077 409 403
  264.1035 23 23
  264.1238 27 27
  265.0821 156 154
  267.1047 81 80
  278.0865 23 23
  279.1002 1015 999
  279.1429 89 88
  280.1087 388 382
  280.1828 25 25
  281.0794 197 194
  296.1063 368 362
  311.1214 200 197
  311.1372 113 111
  311.1708 24 24
  342.1693 32 31
//