ACCESSION: MSBNK-NaToxAq-NA002538
RECORD_TITLE: (+)-Isocorydin; LC-ESI-ITFT; MS2; CE: 20%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20% (nominal)
AC$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 6.351 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$SPLASH: splash10-0006-0009000000-8ae4d14d5acffa7bd403
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  247.0757 C17H11O2+ 1 247.0754 1.4
  248.0829 C17H12O2+ 1 248.0832 -1.06
  251.1065 C17H15O2+ 1 251.1067 -0.78
  267.1015 C17H15O3+ 1 267.1016 -0.14
  279.1016 C18H15O3+ 1 279.1016 0.17
  280.1092 C18H16O3+ 1 280.1094 -0.75
  296.1036 C18H16O4+ 1 296.1043 -2.46
  299.1288 C18H19O4+ 1 299.1278 3.25
  311.1278 C19H19O4+ 1 311.1278 0.06
  342.17 C20H24NO4+ 1 342.17 0.1
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  247.0757 1548 1
  248.0829 3049.9 3
  251.1065 2770.5 3
  267.1015 4839 5
  279.1016 67443.7 75
  280.1092 10472.4 11
  296.1036 6408.3 7
  299.1288 3988.4 4
  311.1278 235972.1 264
  342.17 890532 999
//