ACCESSION: MSBNK-NaToxAq-NA002539
RECORD_TITLE: (+)-Isocorydin; LC-ESI-ITFT; MS2; CE: 25%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25% (nominal)
AC$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$SPLASH: splash10-01ox-0039000000-13daa6e965d4adc2ceef
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  247.0754 C17H11O2+ 1 247.0754 0.35
  248.0832 C17H12O2+ 1 248.0832 -0.02
  251.1067 C17H15O2+ 1 251.1067 0.01
  264.0777 C17H12O3+ 1 264.0781 -1.37
  267.1018 C17H15O3+ 1 267.1016 0.78
  279.1016 C18H15O3+ 1 279.1016 0.06
  280.1094 C18H16O3+ 1 280.1094 0.12
  296.1044 C18H16O4+ 1 296.1043 0.32
  299.1277 C18H19O4+ 1 299.1278 -0.22
  311.1279 C19H19O4+ 1 311.1278 0.35
  342.1701 C20H24NO4+ 1 342.17 0.37
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  247.0754 8241.9 15
  248.0832 17980.5 33
  251.1067 17568.4 32
  264.0777 1864.9 3
  267.1018 14948.6 27
  279.1016 225468 418
  280.1094 37095.4 68
  296.1044 30259.8 56
  299.1277 8404.6 15
  311.1279 398228.4 738
  342.1701 538694.8 999
//