ACCESSION: MSBNK-NaToxAq-NA003274
RECORD_TITLE: (-)-Nuciferine; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60% (nominal)
AC$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 7.612 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 296.1642
MS$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$SPLASH: splash10-0fsr-0090000000-25c8018ba319656891a4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  128.0618 C10H8+ 1 128.0621 -2.31
  165.0697 C13H9+ 1 165.0699 -1.14
  178.0771 C14H10+ 1 178.0777 -3.36
  179.0855 C14H11+ 1 179.0855 -0.1
  189.0695 C15H9+ 1 189.0699 -1.82
  190.0776 C15H10+ 1 190.0777 -0.28
  191.0854 C15H11+ 1 191.0855 -0.44
  192.0934 C15H12+ 1 192.0934 0.05
  193.0649 C14H9O+ 1 193.0648 0.33
  193.1011 C15H13+ 1 193.1012 -0.58
  194.0725 C14H10O+ 1 194.0726 -0.69
  194.1086 C15H14+ 1 194.109 -2.07
  195.0805 C14H11O+ 1 195.0804 0.49
  202.0775 C16H10+ 1 202.0777 -0.8
  203.0854 C16H11+ 1 203.0855 -0.42
  204.0932 C16H12+ 1 204.0934 -0.72
  205.0649 C15H9O+ 1 205.0648 0.66
  205.1011 C16H13+ 1 205.1012 -0.49
  206.0726 C15H10O+ 1 206.0726 -0.23
  206.1093 C16H14+ 1 206.109 1.5
  207.0803 C15H11O+ 1 207.0804 -0.6
  208.0886 C15H12O+ 1 208.0883 1.52
  215.0853 C17H11+ 1 215.0855 -0.87
  217.0646 C16H9O+ 1 217.0648 -0.69
  218.0725 C16H10O+ 1 218.0726 -0.61
  219.0803 C16H11O+ 1 219.0804 -0.55
  220.0883 C16H12O+ 1 220.0883 0.29
  221.0595 C15H9O2+ 1 221.0597 -0.71
  221.096 C16H13O+ 1 221.0961 -0.48
  222.0672 C15H10O2+ 1 222.0675 -1.47
  222.1038 C16H14O+ 1 222.1039 -0.47
  223.0757 C15H11O2+ 1 223.0754 1.34
  231.0805 C17H11O+ 1 231.0804 0.05
  232.0883 C17H12O+ 1 232.0883 0.05
  233.096 C17H13O+ 1 233.0961 -0.21
  234.1038 C17H14O+ 1 234.1039 -0.6
  235.0751 C16H11O2+ 1 235.0754 -1.07
  236.083 C16H12O2+ 1 236.0832 -0.68
  237.0917 C16H13O2+ 1 237.091 2.87
  238.0986 C16H14O2+ 1 238.0988 -0.79
  249.0908 C17H13O2+ 1 249.091 -0.68
  250.0986 C17H14O2+ 1 250.0988 -0.91
  265.122 C18H17O2+ 1 265.1223 -0.97
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  128.0618 2819.4 6
  165.0697 2645.3 5
  178.0771 3720.4 8
  179.0855 16727.2 36
  189.0695 5243.8 11
  190.0776 18364.3 39
  191.0854 29502.4 64
  192.0934 4694.3 10
  193.0649 3434.5 7
  193.1011 4721.4 10
  194.0725 3124.4 6
  194.1086 4182.7 9
  195.0805 2566.5 5
  202.0775 10659.3 23
  203.0854 44523.1 96
  204.0932 14730 32
  205.0649 6436.1 13
  205.1011 39322.8 85
  206.0726 11845.4 25
  206.1093 2604.7 5
  207.0803 50360.1 109
  208.0886 4972.2 10
  215.0853 6683.1 14
  217.0646 13648.3 29
  218.0725 62258.7 135
  219.0803 100810.9 219
  220.0883 12857.7 27
  221.0595 39636 86
  221.096 84827.7 184
  222.0672 7622.2 16
  222.1038 50711.3 110
  223.0757 5094.2 11
  231.0805 5630.4 12
  232.0883 13432.6 29
  233.096 61448.4 133
  234.1038 447280 972
  235.0751 423356.6 920
  236.083 53566.9 116
  237.0917 6061.1 13
  238.0986 10680.5 23
  249.0908 41428.4 90
  250.0986 459496.3 999
  265.122 313847.3 682
//