ACCESSION: MSBNK-NaToxAq-NA002930
RECORD_TITLE: (+)-Isocorydin; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+
DATE: 2020.02.21
AUTHORS: Tobias Schulze, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2020 by Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 2324
CH$NAME: (+)-Isocorydin
CH$NAME: Isocorydine
CH$NAME: (6aS)-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C20H23NO4
CH$EXACT_MASS: 341.1627
CH$SMILES: CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)OC)O)OC)OC
CH$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/t13-/m0/s1
CH$LINK: CAS
475-67-2
CH$LINK: CHEBI
6000
CH$LINK: KEGG
C09549
CH$LINK: PUBCHEM
CID:10143
CH$LINK: INCHIKEY
QELDJEKNFOQJOY-ZDUSSCGKSA-N
CH$LINK: CHEMSPIDER
9737
CH$LINK: COMPTOX
DTXSID50929035
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.305 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 342.1697
MS$FOCUSED_ION: PRECURSOR_M/Z 342.17
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.14.1
PK$SPLASH: splash10-01ta-0091000000-dea6d56845531e44f95c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
191.0851 C15H11+ 1 191.0855 -2.27
208.0884 C15H12O+ 1 208.0883 0.7
219.0803 C16H11O+ 1 219.0804 -0.76
220.0882 C16H12O+ 1 220.0883 -0.34
221.0962 C16H13O+ 1 221.0961 0.56
223.1114 C16H15O+ 1 223.1117 -1.58
224.0836 C15H12O2+ 1 224.0832 2.08
233.096 C17H13O+ 1 233.0961 -0.22
235.0755 C16H11O2+ 1 235.0754 0.67
236.0829 C16H12O2+ 1 236.0832 -1.01
237.091 C16H13O2+ 1 237.091 0.15
239.1061 C16H15O2+ 1 239.1067 -2.52
247.0751 C17H11O2+ 1 247.0754 -0.85
248.083 C17H12O2+ 1 248.0832 -0.6
249.0919 C17H13O2+ 1 249.091 3.52
250.099 C17H14O2+ 1 250.0988 0.83
251.1064 C17H15O2+ 1 251.1067 -0.99
253.0866 C16H13O3+ 1 253.0859 2.63
261.0905 C18H13O2+ 1 261.091 -2.04
262.0989 C18H14O2+ 1 262.0988 0.13
264.0778 C17H12O3+ 1 264.0781 -0.97
265.0858 C17H13O3+ 1 265.0859 -0.32
267.1013 C17H15O3+ 1 267.1016 -0.99
268.1097 C17H16O3+ 1 268.1094 1.25
278.0934 C18H14O3+ 1 278.0937 -1.23
279.1013 C18H15O3+ 1 279.1016 -0.94
280.1092 C18H16O3+ 1 280.1094 -0.55
281.0804 C17H13O4+ 1 281.0808 -1.43
284.1042 C17H16O4+ 1 284.1043 -0.25
293.118 C19H17O3+ 1 293.1172 2.66
294.125 C19H18O3+ 1 294.125 0.01
296.104 C18H16O4+ 1 296.1043 -0.97
299.1279 C18H19O4+ 1 299.1278 0.34
311.1276 C19H19O4+ 1 311.1278 -0.67
313.1428 C19H21O4+ 1 313.1434 -2.11
342.1697 C20H24NO4+ 1 342.17 -0.84
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
191.0851 5930.9 8
208.0884 1463.3 2
219.0803 15286.6 20
220.0882 2696.3 3
221.0962 5245.6 7
223.1114 6064.4 8
224.0836 1817.6 2
233.096 2773.1 3
235.0755 2395.5 3
236.0829 62285.4 85
237.091 4798.3 6
239.1061 2332.6 3
247.0751 53134.7 72
248.083 216241.8 297
249.0919 13662.1 18
250.099 3033.3 4
251.1064 153431.9 210
253.0866 2229.8 3
261.0905 7677.1 10
262.0989 11529.1 15
264.0778 106848.1 146
265.0858 33015.8 45
267.1013 42900.2 58
268.1097 5706.5 7
278.0934 2341.9 3
279.1013 727310.7 999
280.1092 202054.3 277
281.0804 29701.9 40
284.1042 5015.1 6
293.118 1950 2
294.125 2017.8 2
296.104 215736.3 296
299.1279 4182.2 5
311.1276 260384.1 357
313.1428 2352.1 3
342.1697 31637 43
//
