ACCESSION: MSBNK-NaToxAq-NA002540
RECORD_TITLE: (+)-Isocorydin; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30% (nominal)
AC$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$SPLASH: splash10-01tc-0097000000-b298b2a76f865b348e6f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  247.0754 C17H11O2+ 1 247.0754 0.16
  248.0833 C17H12O2+ 1 248.0832 0.35
  251.1067 C17H15O2+ 1 251.1067 0.07
  264.0778 C17H12O3+ 1 264.0781 -1.03
  267.1017 C17H15O3+ 1 267.1016 0.32
  279.1016 C18H15O3+ 1 279.1016 0.06
  280.1094 C18H16O3+ 1 280.1094 0.12
  296.1043 C18H16O4+ 1 296.1043 -0.09
  299.1277 C18H19O4+ 1 299.1278 -0.43
  311.1279 C19H19O4+ 1 311.1278 0.25
  342.1701 C20H24NO4+ 1 342.17 0.28
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  247.0754 17075.1 44
  248.0833 47592.6 124
  251.1067 37714.4 98
  264.0778 6779.4 17
  267.1017 20221.6 53
  279.1016 380944.8 999
  280.1094 76369.5 200
  296.1043 61680.4 161
  299.1277 7160.5 18
  311.1279 352154.1 923
  342.1701 219104.5 574
//