ACCESSION: MSBNK-NaToxAq-NA002903
RECORD_TITLE: (-)-Nuciferine; 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 2317

CH$NAME: (-)-Nuciferine
CH$NAME: Nuciferine
CH$NAME: (6aR)-1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₂₁NO₂
CH$EXACT_MASS: 295.1572
CH$SMILES: CN1CCc2cc(c(c-3c2[C@H]1Cc4c3cccc4)OC)OC
CH$IUPAC: InChI=1S/C19H21NO2/c1-20-9-8-13-11-16(21-2)19(22-3)18-14-7-5-4-6-12(14)10-15(20)17(13)18/h4-7,11,15H,8-10H2,1-3H3/t15-/m1/s1
CH$LINK: CAS 475-83-2
CH$LINK: PUBCHEM CID:10146
CH$LINK: INCHIKEY ORJVQPIHKOARKV-OAHLLOKOSA-N
CH$LINK: CHEMSPIDER 9740
CH$LINK: COMPTOX DTXSID40963862

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 7.654 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 296.1644
MS$FOCUSED_ION: PRECURSOR_M/Z 296.1645
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$SPLASH: splash10-0uyr-0090000000-110794f9e6021ba61fd9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  190.078 C15H10+ 1 190.0777 1.73
  191.0855 C15H11+ 1 191.0855 -0.27
  202.0779 C16H10+ 1 202.0777 0.75
  203.0856 C16H11+ 1 203.0855 0.45
  204.0934 C16H12+ 1 204.0934 0.07
  205.0646 C15H9O+ 1 205.0648 -0.93
  205.1013 C16H13+ 1 205.1012 0.45
  206.0725 C15H10O+ 1 206.0726 -0.48
  207.0805 C15H11O+ 1 207.0804 0.19
  218.0726 C16H10O+ 1 218.0726 -0.06
  219.0805 C16H11O+ 1 219.0804 0.15
  220.0885 C16H12O+ 1 220.0883 0.91
  221.0595 C15H9O2+ 1 221.0597 -0.72
  221.0962 C16H13O+ 1 221.0961 0.28
  222.0671 C15H10O2+ 1 222.0675 -1.75
  222.104 C16H14O+ 1 222.1039 0.28
  232.0889 C17H12O+ 1 232.0883 2.74
  233.0961 C17H13O+ 1 233.0961 0.17
  234.104 C17H14O+ 1 234.1039 0.24
  235.0753 C16H11O2+ 1 235.0754 -0.18
  235.1118 C17H15O+ 1 235.1117 0.37
  236.0832 C16H12O2+ 1 236.0832 -0.11
  237.091 C16H13O2+ 1 237.091 0.15
  238.0988 C16H14O2+ 1 238.0988 0.03
  249.0912 C17H13O2+ 1 249.091 0.95
  250.0988 C17H14O2+ 1 250.0988 0.03
  253.1213 C17H17O2+ 1 253.1223 -3.8
  265.1223 C18H17O2+ 1 265.1223 0.11
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  190.078 5569.9 15
  191.0855 7942.5 22
  202.0779 4628.3 13
  203.0856 15918.6 45
  204.0934 5184.8 14
  205.0646 2359.5 6
  205.1013 23253.7 65
  206.0725 7052.1 19
  207.0805 14573.4 41
  218.0726 28359 80
  219.0805 34047.7 96
  220.0885 6360.6 17
  221.0595 13930 39
  221.0962 37520.1 106
  222.0671 4772.9 13
  222.104 22138.7 62
  232.0889 4691.7 13
  233.0961 40272.2 113
  234.104 282363.8 799
  235.0753 187105.8 529
  235.1118 9443.2 26
  236.0832 42924 121
  237.091 5533.4 15
  238.0988 7439.3 21
  249.0912 17777.1 50
  250.0988 353016.2 999
  253.1213 2923.9 8
  265.1223 329298.5 931
//