MassBank Record: MSBNK-Washington_State_Univ-BML00427
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
//