ACCESSION: MSBNK-NaToxAq-NA003644
RECORD_TITLE: (-)-Nuciferine; LC-ESI-ITFT; MS2; CE: 85%; R=15000; [M+H]+
DATE: 2020.02.22
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$MASS_SPECTROMETRY: COLLISION_ENERGY 85% (nominal)
AC$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 7.626 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 296.1643
MS$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$SPLASH: splash10-0553-0590000000-be337d3c1d606b6a762e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  128.0622 C10H8+ 1 128.0621 1.02
  153.0694 C12H9+ 1 153.0699 -3.34
  165.07 C13H9+ 1 165.0699 0.8
  166.0779 C13H10+ 1 166.0777 1.25
  167.0857 C13H11+ 1 167.0855 1.32
  177.0701 C14H9+ 1 177.0699 1.29
  178.0779 C14H10+ 1 178.0777 0.86
  179.0857 C14H11+ 1 179.0855 0.85
  180.0569 C13H8O+ 1 180.057 -0.38
  181.0648 C13H9O+ 1 181.0648 -0.13
  189.0701 C15H9+ 1 189.0699 1
  190.0779 C15H10+ 1 190.0777 0.99
  191.0856 C15H11+ 1 191.0855 0.42
  192.0936 C15H12+ 1 192.0934 1.37
  193.0648 C14H9O+ 1 193.0648 0.21
  193.1012 C15H13+ 1 193.1012 0.25
  194.0728 C14H10O+ 1 194.0726 1.07
  194.1096 C15H14+ 1 194.109 2.91
  195.0805 C14H11O+ 1 195.0804 0.51
  201.0694 C16H9+ 1 201.0699 -2.24
  202.0778 C16H10+ 1 202.0777 0.7
  203.0856 C16H11+ 1 203.0855 0.47
  204.0935 C16H12+ 1 204.0934 0.53
  205.0648 C15H9O+ 1 205.0648 0.12
  205.1013 C16H13+ 1 205.1012 0.37
  206.0728 C15H10O+ 1 206.0726 0.85
  207.0805 C15H11O+ 1 207.0804 0.25
  208.0886 C15H12O+ 1 208.0883 1.41
  214.0778 C17H10+ 1 214.0777 0.64
  215.0856 C17H11+ 1 215.0855 0.56
  217.0649 C16H9O+ 1 217.0648 0.65
  218.0726 C16H10O+ 1 218.0726 0.15
  219.0805 C16H11O+ 1 219.0804 0.36
  220.0521 C15H8O2+ 1 220.0519 1.15
  220.0886 C16H12O+ 1 220.0883 1.6
  221.0597 C15H9O2+ 1 221.0597 0.1
  221.0961 C16H13O+ 1 221.0961 0.13
  222.104 C16H14O+ 1 222.1039 0.4
  223.0755 C15H11O2+ 1 223.0754 0.57
  231.0806 C17H11O+ 1 231.0804 0.54
  232.0887 C17H12O+ 1 232.0883 1.65
  233.0604 C16H9O2+ 1 233.0597 2.8
  233.0962 C17H13O+ 1 233.0961 0.53
  234.104 C17H14O+ 1 234.1039 0.33
  235.0754 C16H11O2+ 1 235.0754 -0.02
  249.091 C17H13O2+ 1 249.091 0.04
  250.099 C17H14O2+ 1 250.0988 0.53
  265.1224 C18H17O2+ 1 265.1223 0.37
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  128.0622 6070.2 19
  153.0694 1792 5
  165.07 29104.8 93
  166.0779 3918 12
  167.0857 4911.4 15
  177.0701 8943.7 28
  178.0779 82419.5 265
  179.0857 241459.2 777
  180.0569 1173 3
  181.0648 3250.5 10
  189.0701 87448.2 281
  190.0779 62345 200
  191.0856 262074.3 844
  192.0936 14685.4 47
  193.0648 19504.8 62
  193.1012 33744.6 108
  194.0728 4853.9 15
  194.1096 3658.8 11
  195.0805 12025.1 38
  201.0694 5060.1 16
  202.0778 50137.1 161
  203.0856 130219.5 419
  204.0935 16041.3 51
  205.0648 30549.4 98
  205.1013 22764.6 73
  206.0728 9851.6 31
  207.0805 199309.7 642
  208.0886 2416 7
  214.0778 2353.3 7
  215.0856 8887 28
  217.0649 60453.6 194
  218.0726 53538.7 172
  219.0805 180427.8 581
  220.0521 1779.8 5
  220.0886 10938.8 35
  221.0597 49944.7 160
  221.0961 71370 229
  222.104 20334.8 65
  223.0755 5198.2 16
  231.0806 23685.4 76
  232.0887 4983.1 16
  233.0604 4623.7 14
  233.0962 42428.8 136
  234.104 75919.9 244
  235.0754 310118.1 999
  249.091 43073.9 138
  250.099 35706.1 115
  265.1224 4906.2 15
//