ACCESSION: MSBNK-NaToxAq-NA002900
RECORD_TITLE: (-)-Nuciferine; LC-ESI-ITFT; MS2; CE: 40%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40% (nominal)
AC$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$SPLASH: splash10-014i-0090000000-067213c89b748874e8f2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  205.1014 C16H13+ 1 205.1012 0.97
  206.0727 C15H10O+ 1 206.0726 0.41
  207.081 C15H11O+ 1 207.0804 2.91
  218.0729 C16H10O+ 1 218.0726 1.2
  221.0962 C16H13O+ 1 221.0961 0.56
  222.0673 C15H10O2+ 1 222.0675 -1.06
  222.1041 C16H14O+ 1 222.1039 0.69
  233.0962 C17H13O+ 1 233.0961 0.44
  234.1039 C17H14O+ 1 234.1039 -0.02
  235.0752 C16H11O2+ 1 235.0754 -0.63
  235.1118 C17H15O+ 1 235.1117 0.37
  236.0831 C16H12O2+ 1 236.0832 -0.23
  237.091 C16H13O2+ 1 237.091 0.03
  238.0986 C16H14O2+ 1 238.0988 -0.8
  249.0909 C17H13O2+ 1 249.091 -0.52
  250.0988 C17H14O2+ 1 250.0988 -0.21
  253.122 C17H17O2+ 1 253.1223 -1.02
  265.1222 C18H17O2+ 1 265.1223 -0.24
  296.1646 C19H22NO2+ 1 296.1645 0.21
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  205.1014 6453.1 6
  206.0727 1807.2 1
  207.081 1401.1 1
  218.0729 4282.6 4
  221.0962 5120.9 5
  222.0673 4732.2 4
  222.1041 4527.2 4
  233.0962 19970.7 19
  234.1039 192336.8 189
  235.0752 18030.6 17
  235.1118 10820.3 10
  236.0831 45116.8 44
  237.091 11789.4 11
  238.0986 5703.4 5
  249.0909 2016.5 1
  250.0988 419968.9 413
  253.122 12192 11
  265.1222 1015661 999
  296.1646 40185 39
//