ACCESSION: MSBNK-NaToxAq-NA002902
RECORD_TITLE: (-)-Nuciferine; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50% (nominal)
AC$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$SPLASH: splash10-0gc0-0090000000-18a109a2843dc6915d04
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  190.0777 C15H10+ 1 190.0777 -0.12
  191.0859 C15H11+ 1 191.0855 1.81
  202.0781 C16H10+ 1 202.0777 1.73
  203.0857 C16H11+ 1 203.0855 0.67
  204.0936 C16H12+ 1 204.0934 1.04
  205.0644 C15H9O+ 1 205.0648 -2.04
  205.1013 C16H13+ 1 205.1012 0.52
  206.0727 C15H10O+ 1 206.0726 0.56
  207.0808 C15H11O+ 1 207.0804 1.66
  218.0726 C16H10O+ 1 218.0726 0.08
  219.0805 C16H11O+ 1 219.0804 0.29
  220.0882 C16H12O+ 1 220.0883 -0.48
  221.0598 C15H9O2+ 1 221.0597 0.32
  221.0962 C16H13O+ 1 221.0961 0.69
  222.0677 C15H10O2+ 1 222.0675 0.8
  222.104 C16H14O+ 1 222.1039 0.41
  232.0881 C17H12O+ 1 232.0883 -0.68
  233.0962 C17H13O+ 1 233.0961 0.44
  234.104 C17H14O+ 1 234.1039 0.24
  235.0753 C16H11O2+ 1 235.0754 -0.11
  235.112 C17H15O+ 1 235.1117 1.02
  236.0832 C16H12O2+ 1 236.0832 0.15
  237.091 C16H13O2+ 1 237.091 -0.23
  238.0987 C16H14O2+ 1 238.0988 -0.74
  249.0912 C17H13O2+ 1 249.091 0.64
  250.0989 C17H14O2+ 1 250.0988 0.1
  253.1224 C17H17O2+ 1 253.1223 0.18
  265.1223 C18H17O2+ 1 265.1223 0.11
  296.1643 C19H22NO2+ 1 296.1645 -0.61
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  190.0777 3614.2 6
  191.0859 3814.1 6
  202.0781 3263.1 5
  203.0857 9534.6 17
  204.0936 3974.7 7
  205.0644 1628.5 2
  205.1013 16532.7 29
  206.0727 5714.9 10
  207.0808 7037.9 12
  218.0726 19019 34
  219.0805 16013.9 28
  220.0882 4097.4 7
  221.0598 7357.9 13
  221.0962 20798.3 37
  222.0677 4633.2 8
  222.104 15428.1 27
  232.0881 4620.5 8
  233.0962 35163.6 63
  234.104 277852.7 500
  235.0753 118598.6 213
  235.112 11798.8 21
  236.0832 51736.7 93
  237.091 9439.1 17
  238.0987 6053.9 10
  249.0912 8246.3 14
  250.0989 419362.9 755
  253.1224 4059.9 7
  265.1223 554350.2 999
  296.1643 1440.7 2
//