ACCESSION: MSBNK-Washington_State_Univ-BML00427
RECORD_TITLE: Isocorydine; LC-ESI-QTOF; MS2; CE 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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$FOCUSED_ION: BASE_PEAK 236
MS$FOCUSED_ION: PRECURSOR_M/Z 342.1700
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000j-0090000000-11cae6bd6bbbca251cf2
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  195.0788 35 96
  201.0659 21 57
  202.0745 38 104
  203.0822 38 104
  205.0613 87 237
  205.0751 21 57
  206.0653 45 123
  207.0765 153 418
  207.0924 24 66
  208.0888 110 300
  209.0654 28 76
  209.1047 52 142
  217.0532 41 112
  218.0545 29 79
  218.0735 51 139
  219.0783 119 325
  220.0447 41 112
  220.0786 40 109
  221.0568 145 396
  222.0657 61 167
  224.0749 38 104
  225.0883 28 76
  231.0785 31 85
  233.0498 24 66
  233.0622 24 66
  233.1053 24 66
  234.0734 39 106
  235.0759 204 557
  236.0825 366 999
  236.12 22 60
  237.0525 48 131
  237.0849 137 374
  238.0676 161 439
  238.106 24 66
  247.0747 349 953
  247.0898 29 79
  247.1093 23 63
  248.084 167 456
  249.0702 21 57
  251.1039 37 101
  253.0831 178 486
  263.0639 30 82
  263.0776 20 55
  264.075 176 480
  265.0813 296 808
  265.1154 21 57
  279.1051 27 74
  281.0794 86 235
//