ACCESSION: MSBNK-NaToxAq-NA002933
RECORD_TITLE: (+)-Isocorydin; LC-ESI-ITFT; MS2; CE: 55%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55% (nominal)
AC$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$SPLASH: splash10-02cb-0090000000-8c1f2ee679d461de8b49
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  191.0855 C15H11+ 1 191.0855 -0.35
  192.0933 C15H12+ 1 192.0934 -0.19
  193.1009 C15H13+ 1 193.1012 -1.37
  194.0727 C14H10O+ 1 194.0726 0.65
  203.0855 C16H11+ 1 203.0855 -0.08
  205.0647 C15H9O+ 1 205.0648 -0.55
  205.1008 C16H13+ 1 205.1012 -1.64
  206.0726 C15H10O+ 1 206.0726 -0.11
  207.0805 C15H11O+ 1 207.0804 0.11
  208.0882 C15H12O+ 1 208.0883 -0.11
  209.0961 C15H13O+ 1 209.0961 0.19
  218.0726 C16H10O+ 1 218.0726 -0.27
  219.0803 C16H11O+ 1 219.0804 -0.48
  220.0883 C16H12O+ 1 220.0883 0.35
  221.0596 C15H9O2+ 1 221.0597 -0.58
  221.0961 C16H13O+ 1 221.0961 0.07
  223.1117 C16H15O+ 1 223.1117 -0.14
  224.0831 C15H12O2+ 1 224.0832 -0.38
  231.0802 C17H11O+ 1 231.0804 -1.21
  233.0961 C17H13O+ 1 233.0961 0.04
  234.0674 C16H10O2+ 1 234.0675 -0.57
  235.0752 C16H11O2+ 1 235.0754 -0.63
  236.0831 C16H12O2+ 1 236.0832 -0.43
  237.0913 C16H13O2+ 1 237.091 1.25
  238.0626 C15H10O3+ 1 238.0624 0.77
  239.106 C16H15O2+ 1 239.1067 -2.9
  246.0676 C17H10O2+ 1 246.0675 0.13
  247.0753 C17H11O2+ 1 247.0754 -0.11
  248.0831 C17H12O2+ 1 248.0832 -0.29
  249.0544 C16H9O3+ 1 249.0546 -0.86
  249.0912 C17H13O2+ 1 249.091 0.95
  250.0986 C17H14O2+ 1 250.0988 -0.82
  251.1065 C17H15O2+ 1 251.1067 -0.69
  252.0775 C16H12O3+ 1 252.0781 -2.34
  253.0858 C16H13O3+ 1 253.0859 -0.57
  261.0911 C18H13O2+ 1 261.091 0.18
  262.0988 C18H14O2+ 1 262.0988 -0.22
  263.0701 C17H11O3+ 1 263.0703 -0.81
  264.078 C17H12O3+ 1 264.0781 -0.51
  265.0858 C17H13O3+ 1 265.0859 -0.44
  266.0562 C16H10O4+ 1 266.0574 -4.24
  267.1014 C17H15O3+ 1 267.1016 -0.64
  268.1091 C17H16O3+ 1 268.1094 -1.03
  277.086 C18H13O3+ 1 277.0859 0.35
  278.0936 C18H14O3+ 1 278.0937 -0.68
  279.1014 C18H15O3+ 1 279.1016 -0.61
  280.1094 C18H16O3+ 1 280.1094 -0.11
  281.0806 C17H13O4+ 1 281.0808 -0.67
  284.1038 C17H16O4+ 1 284.1043 -1.65
  295.0961 C18H15O4+ 1 295.0965 -1.24
  296.1041 C18H16O4+ 1 296.1043 -0.56
  298.1211 C18H18O4+ 1 298.12 3.66
  311.1277 C19H19O4+ 1 311.1278 -0.28
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  191.0855 40289.3 178
  192.0933 4632.4 20
  193.1009 5444.7 24
  194.0727 6523 28
  203.0855 5102.2 22
  205.0647 4029.7 17
  205.1008 2086.6 9
  206.0726 3646 16
  207.0805 6282.7 27
  208.0882 21430.3 95
  209.0961 4376.7 19
  218.0726 7512.7 33
  219.0803 52780.5 234
  220.0883 18597.9 82
  221.0596 4612.7 20
  221.0961 19040.5 84
  223.1117 19874.5 88
  224.0831 8863.4 39
  231.0802 9689.8 43
  233.0961 14994.3 66
  234.0674 4425.8 19
  235.0752 29925.3 132
  236.0831 207703.7 922
  237.0913 15356.3 68
  238.0626 6219.8 27
  239.106 3712.5 16
  246.0676 5787.5 25
  247.0753 69705.1 309
  248.0831 185185 822
  249.0544 6159.2 27
  249.0912 14459 64
  250.0986 17703.8 78
  251.1065 96812.3 430
  252.0775 7240.2 32
  253.0858 27841.3 123
  261.0911 7639.9 33
  262.0988 12309.4 54
  263.0701 21384.7 94
  264.078 224896.8 999
  265.0858 197244.4 876
  266.0562 2145.7 9
  267.1014 19040.2 84
  268.1091 5725.3 25
  277.086 4132 18
  278.0936 8647.1 38
  279.1014 181082.4 804
  280.1094 87141.1 387
  281.0806 146170.9 649
  284.1038 1171.8 5
  295.0961 1340.7 5
  296.1041 98410 437
  298.1211 1306.3 5
  311.1277 33015.2 146
//