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MassBank Record: MSBNK-NaToxAq-NA002931

(+)-Isocorydin; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-NaToxAq-NA002931
RECORD_TITLE: (+)-Isocorydin; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45% (nominal)
AC$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$SPLASH: splash10-01ta-0090000000-b06cb9bdcd74e33a41ba
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  191.0853 C15H11+ 1 191.0855 -0.99
  193.1013 C15H13+ 1 193.1012 0.85
  194.0726 C14H10O+ 1 194.0726 0.1
  205.0646 C15H9O+ 1 205.0648 -1.08
  208.0884 C15H12O+ 1 208.0883 0.55
  219.0804 C16H11O+ 1 219.0804 0.01
  220.0886 C16H12O+ 1 220.0883 1.39
  221.0962 C16H13O+ 1 221.0961 0.42
  223.1115 C16H15O+ 1 223.1117 -1.23
  224.0834 C15H12O2+ 1 224.0832 0.78
  231.0808 C17H11O+ 1 231.0804 1.76
  233.096 C17H13O+ 1 233.0961 -0.35
  235.0749 C16H11O2+ 1 235.0754 -1.73
  236.0831 C16H12O2+ 1 236.0832 -0.3
  239.1066 C16H15O2+ 1 239.1067 -0.03
  246.0676 C17H10O2+ 1 246.0675 0.38
  247.0754 C17H11O2+ 1 247.0754 0.01
  248.0832 C17H12O2+ 1 248.0832 0.14
  250.0991 C17H14O2+ 1 250.0988 0.89
  251.1065 C17H15O2+ 1 251.1067 -0.44
  252.0783 C16H12O3+ 1 252.0781 0.81
  253.0864 C16H13O3+ 1 253.0859 1.78
  261.0907 C18H13O2+ 1 261.091 -1.22
  262.0987 C18H14O2+ 1 262.0988 -0.33
  263.0703 C17H11O3+ 1 263.0703 0.12
  264.078 C17H12O3+ 1 264.0781 -0.28
  265.086 C17H13O3+ 1 265.0859 0.37
  267.1015 C17H15O3+ 1 267.1016 -0.19
  268.1097 C17H16O3+ 1 268.1094 1.02
  278.0936 C18H14O3+ 1 278.0937 -0.57
  279.1015 C18H15O3+ 1 279.1016 -0.28
  280.1095 C18H16O3+ 1 280.1094 0.22
  281.0807 C17H13O4+ 1 281.0808 -0.56
  284.1044 C17H16O4+ 1 284.1043 0.39
  294.1242 C19H18O3+ 1 294.125 -3
  296.1042 C18H16O4+ 1 296.1043 -0.46
  298.1204 C18H18O4+ 1 298.12 1.4
  299.1273 C18H19O4+ 1 299.1278 -1.6
  311.1277 C19H19O4+ 1 311.1278 -0.28
  313.1443 C19H21O4+ 1 313.1434 2.76
  342.1697 C20H24NO4+ 1 342.17 -0.75
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  191.0853 14949.9 30
  193.1013 1925.7 3
  194.0726 1728.6 3
  205.0646 1593.7 3
  208.0884 5935.1 12
  219.0804 27592.3 55
  220.0886 5596.1 11
  221.0962 9215.9 18
  223.1115 14151.8 28
  224.0834 3466.9 7
  231.0808 2432.5 4
  233.096 6710.8 13
  235.0749 5426.2 10
  236.0831 106678.7 216
  239.1066 2980.2 6
  246.0676 1482.5 3
  247.0754 50298.3 101
  248.0832 220480 446
  250.0991 5515.9 11
  251.1065 141853.8 287
  252.0783 2134.5 4
  253.0864 3958.9 8
  261.0907 7665.2 15
  262.0987 12794.3 25
  263.0703 3861 7
  264.078 161074.2 326
  265.086 79396.2 160
  267.1015 30947.9 62
  268.1097 6867.1 13
  278.0936 6256 12
  279.1015 493026.9 999
  280.1095 175524.8 355
  281.0807 65223.3 132
  284.1044 4000.7 8
  294.1242 1863.9 3
  296.1042 199470.2 404
  298.1204 1700.7 3
  299.1273 2017.1 4
  311.1277 139061.9 281
  313.1443 1476.8 2
  342.1697 7215.9 14
//

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