ACCESSION: MSBNK-NaToxAq-NA003646
RECORD_TITLE: (-)-Nuciferine; LC-ESI-ITFT; MS2; CE: 95%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 95% (nominal)
AC$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$SPLASH: splash10-004u-0970000000-5219ce483dbeca47b649
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  128.0621 C10H8+ 1 128.0621 0.66
  141.0701 C11H9+ 1 141.0699 1.89
  152.0623 C12H8+ 1 152.0621 1.46
  153.0702 C12H9+ 1 153.0699 1.94
  164.0622 C13H8+ 1 164.0621 0.62
  165.07 C13H9+ 1 165.0699 0.52
  166.0774 C13H10+ 1 166.0777 -1.6
  167.0857 C13H11+ 1 167.0855 0.77
  176.0626 C14H8+ 1 176.0621 2.95
  177.0701 C14H9+ 1 177.0699 1.47
  178.0778 C14H10+ 1 178.0777 0.6
  179.0856 C14H11+ 1 179.0855 0.59
  180.0571 C13H8O+ 1 180.057 0.63
  180.0941 C14H12+ 1 180.0934 3.97
  181.0649 C13H9O+ 1 181.0648 0.71
  189.07 C15H9+ 1 189.0699 0.76
  190.0778 C15H10+ 1 190.0777 0.59
  191.0856 C15H11+ 1 191.0855 0.18
  192.0566 C14H8O+ 1 192.057 -2.16
  192.0933 C15H12+ 1 192.0934 -0.14
  193.0648 C14H9O+ 1 193.0648 -0.02
  193.1012 C15H13+ 1 193.1012 -0.07
  194.0728 C14H10O+ 1 194.0726 0.84
  194.109 C15H14+ 1 194.109 0.24
  195.0806 C14H11O+ 1 195.0804 0.75
  201.07 C16H9+ 1 201.0699 0.41
  202.0778 C16H10+ 1 202.0777 0.63
  203.0855 C16H11+ 1 203.0855 0.09
  204.0934 C16H12+ 1 204.0934 0.46
  205.0647 C15H9O+ 1 205.0648 -0.33
  205.1012 C16H13+ 1 205.1012 0.23
  206.0728 C15H10O+ 1 206.0726 0.78
  207.0804 C15H11O+ 1 207.0804 0.03
  208.089 C15H12O+ 1 208.0883 3.76
  214.0772 C17H10+ 1 214.0777 -2.5
  215.0856 C17H11+ 1 215.0855 0.13
  217.0648 C16H9O+ 1 217.0648 0.16
  218.0726 C16H10O+ 1 218.0726 -0.13
  219.0805 C16H11O+ 1 219.0804 0.15
  220.0527 C15H8O2+ 1 220.0519 3.72
  220.0883 C16H12O+ 1 220.0883 0.14
  221.0597 C15H9O2+ 1 221.0597 -0.1
  221.0961 C16H13O+ 1 221.0961 0
  222.1037 C16H14O+ 1 222.1039 -0.77
  223.0758 C15H11O2+ 1 223.0754 2.01
  231.0804 C17H11O+ 1 231.0804 0.01
  232.0883 C17H12O+ 1 232.0883 0.14
  233.0601 C16H9O2+ 1 233.0597 1.49
  233.096 C17H13O+ 1 233.0961 -0.25
  234.0675 C16H10O2+ 1 234.0675 -0.28
  234.104 C17H14O+ 1 234.1039 0.4
  235.0753 C16H11O2+ 1 235.0754 -0.09
  249.0909 C17H13O2+ 1 249.091 -0.27
  250.0991 C17H14O2+ 1 250.0988 0.95
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  128.0621 6210.1 20
  141.0701 3062.8 10
  152.0623 4091.1 13
  153.0702 3717.6 12
  164.0622 1438.1 4
  165.07 44348.3 147
  166.0774 4047.4 13
  167.0857 6075.7 20
  176.0626 2962.1 9
  177.0701 17583.1 58
  178.0778 169803.2 563
  179.0856 283520 940
  180.0571 2981.7 9
  180.0941 1709.2 5
  181.0649 2303.4 7
  189.07 139497 462
  190.0778 77165.5 255
  191.0856 301232.2 999
  192.0566 1901.3 6
  192.0933 11186.3 37
  193.0648 20731.8 68
  193.1012 27742.7 92
  194.0728 2614.8 8
  194.109 1299.8 4
  195.0806 8179.4 27
  201.07 8623.4 28
  202.0778 75224.4 249
  203.0855 120774.6 400
  204.0934 11783.3 39
  205.0647 31868.1 105
  205.1012 13681.4 45
  206.0728 8052.6 26
  207.0804 143988.1 477
  208.089 1396.5 4
  214.0772 3180.7 10
  215.0856 8703.7 28
  217.0648 42161.5 139
  218.0726 39687.7 131
  219.0805 92774.4 307
  220.0527 3242.2 10
  220.0883 7008.9 23
  221.0597 32264.2 107
  221.0961 35950.1 119
  222.1037 5188.3 17
  223.0758 3247.5 10
  231.0804 19699.9 65
  232.0883 2729.6 9
  233.0601 6152.8 20
  233.096 25242.9 83
  234.0675 4210.9 13
  234.104 18195.4 60
  235.0753 141258.1 468
  249.0909 19461.2 64
  250.0991 5553.2 18
//