ACCESSION: MSBNK-NaToxAq-NA002929
RECORD_TITLE: (+)-Isocorydin; LC-ESI-ITFT; MS2; CE: 35%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35% (nominal)
AC$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$SPLASH: splash10-01t9-0093000000-e17aa6be0632d9f70e91
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  191.0849 C15H11+ 1 191.0855 -3.31
  219.0804 C16H11O+ 1 219.0804 0.01
  221.0964 C16H13O+ 1 221.0961 1.25
  223.1115 C16H15O+ 1 223.1117 -0.89
  233.0965 C17H13O+ 1 233.0961 1.74
  236.083 C16H12O2+ 1 236.0832 -0.69
  247.0753 C17H11O2+ 1 247.0754 -0.23
  248.0831 C17H12O2+ 1 248.0832 -0.23
  251.1064 C17H15O2+ 1 251.1067 -0.87
  253.0863 C16H13O3+ 1 253.0859 1.6
  261.091 C18H13O2+ 1 261.091 -0.17
  262.0988 C18H14O2+ 1 262.0988 -0.22
  264.0779 C17H12O3+ 1 264.0781 -0.74
  265.0864 C17H13O3+ 1 265.0859 1.98
  267.1013 C17H15O3+ 1 267.1016 -0.87
  268.1102 C17H16O3+ 1 268.1094 2.96
  278.0937 C18H14O3+ 1 278.0937 -0.02
  279.1014 C18H15O3+ 1 279.1016 -0.72
  280.1091 C18H16O3+ 1 280.1094 -1.2
  281.0805 C17H13O4+ 1 281.0808 -1.21
  284.1044 C17H16O4+ 1 284.1043 0.28
  293.1177 C19H17O3+ 1 293.1172 1.62
  294.126 C19H18O3+ 1 294.125 3.23
  296.1041 C18H16O4+ 1 296.1043 -0.87
  299.1275 C18H19O4+ 1 299.1278 -0.99
  311.1276 C19H19O4+ 1 311.1278 -0.67
  313.1443 C19H21O4+ 1 313.1434 2.76
  342.1697 C20H24NO4+ 1 342.17 -0.75
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  191.0849 2603.6 3
  219.0804 7450.8 9
  221.0964 2138.1 2
  223.1115 3401.7 4
  233.0965 1654 2
  236.083 20971.4 27
  247.0753 40438.1 53
  248.0831 147925.1 196
  251.1064 114815.1 152
  253.0863 1742.4 2
  261.091 4814.7 6
  262.0988 7787.9 10
  264.0779 44318.7 58
  265.0864 7627.9 10
  267.1013 43990.7 58
  268.1102 3447.5 4
  278.0937 2151.5 2
  279.1014 751781.8 999
  280.1091 164875.6 219
  281.0805 6360.8 8
  284.1044 3097.4 4
  293.1177 1409.6 1
  294.126 1544.5 2
  296.1041 171629.8 228
  299.1275 7759.1 10
  311.1276 412310.9 547
  313.1443 3653.5 4
  342.1697 119864 159
//