ACCESSION: MSBNK-NaToxAq-NA003645
RECORD_TITLE: (-)-Nuciferine; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90% (nominal)
AC$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$SPLASH: splash10-004u-0790000000-1aed547ced3a3972fc5d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  128.0622 C10H8+ 1 128.0621 0.78
  141.0694 C11H9+ 1 141.0699 -3.62
  152.0622 C12H8+ 1 152.0621 1.16
  153.0703 C12H9+ 1 153.0699 2.44
  165.0699 C13H9+ 1 165.0699 0.06
  166.0776 C13H10+ 1 166.0777 -0.59
  167.0856 C13H11+ 1 167.0855 0.59
  176.0623 C14H8+ 1 176.0621 1.31
  177.07 C14H9+ 1 177.0699 0.43
  178.0777 C14H10+ 1 178.0777 0.08
  179.0855 C14H11+ 1 179.0855 0
  180.0568 C13H8O+ 1 180.057 -1.15
  180.0926 C14H12+ 1 180.0934 -4.25
  181.0648 C13H9O+ 1 181.0648 0.2
  189.0699 C15H9+ 1 189.0699 0.03
  190.0777 C15H10+ 1 190.0777 0.03
  191.0854 C15H11+ 1 191.0855 -0.46
  192.0578 C14H8O+ 1 192.057 4.43
  192.0934 C15H12+ 1 192.0934 0.17
  193.0647 C14H9O+ 1 193.0648 -0.26
  193.1011 C15H13+ 1 193.1012 -0.62
  194.0723 C14H10O+ 1 194.0726 -1.52
  194.1096 C15H14+ 1 194.109 2.84
  195.0802 C14H11O+ 1 195.0804 -1.13
  201.0699 C16H9+ 1 201.0699 0.11
  202.0776 C16H10+ 1 202.0777 -0.35
  203.0854 C16H11+ 1 203.0855 -0.51
  204.0934 C16H12+ 1 204.0934 0.01
  205.0646 C15H9O+ 1 205.0648 -1
  205.1011 C16H13+ 1 205.1012 -0.52
  206.0727 C15H10O+ 1 206.0726 0.41
  207.0803 C15H11O+ 1 207.0804 -0.63
  208.0889 C15H12O+ 1 208.0883 3.1
  214.0782 C17H10+ 1 214.0777 2.35
  215.0855 C17H11+ 1 215.0855 -0.08
  217.0647 C16H9O+ 1 217.0648 -0.48
  218.0725 C16H10O+ 1 218.0726 -0.69
  219.0803 C16H11O+ 1 219.0804 -0.55
  220.052 C15H8O2+ 1 220.0519 0.74
  220.0884 C16H12O+ 1 220.0883 0.63
  221.0595 C15H9O2+ 1 221.0597 -0.72
  221.096 C16H13O+ 1 221.0961 -0.42
  222.104 C16H14O+ 1 222.1039 0.33
  223.0754 C15H11O2+ 1 223.0754 0.02
  231.0804 C17H11O+ 1 231.0804 -0.18
  232.0877 C17H12O+ 1 232.0883 -2.42
  233.0594 C16H9O2+ 1 233.0597 -1.39
  233.096 C17H13O+ 1 233.0961 -0.52
  234.0674 C16H10O2+ 1 234.0675 -0.74
  234.1038 C17H14O+ 1 234.1039 -0.65
  235.0751 C16H11O2+ 1 235.0754 -0.93
  249.0908 C17H13O2+ 1 249.091 -0.82
  250.0987 C17H14O2+ 1 250.0988 -0.57
  265.1224 C18H17O2+ 1 265.1223 0.49
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  128.0622 6750.1 23
  141.0694 1591 5
  152.0622 2454.3 8
  153.0703 1844.7 6
  165.0699 38764.7 135
  166.0776 3356.6 11
  167.0856 5571.8 19
  176.0623 1776 6
  177.07 11758.9 41
  178.0777 118663.2 415
  179.0855 276075.9 967
  180.0568 1924 6
  180.0926 1544.8 5
  181.0648 3934.3 13
  189.0699 117723.4 412
  190.0777 66892.8 234
  191.0854 285097.1 999
  192.0578 1354.5 4
  192.0934 14239.2 49
  193.0647 22079.6 77
  193.1011 32827 115
  194.0723 3929.9 13
  194.1096 1753.7 6
  195.0802 9332.7 32
  201.0699 4432 15
  202.0776 59429.8 208
  203.0854 129369.3 453
  204.0934 15108.7 52
  205.0646 31254 109
  205.1011 18537.4 64
  206.0727 7587.3 26
  207.0803 178883.5 626
  208.0889 2264.8 7
  214.0782 2537.2 8
  215.0855 8404.5 29
  217.0647 50832.8 178
  218.0725 44074.2 154
  219.0803 136849.4 479
  220.052 1796.3 6
  220.0884 7756.1 27
  221.0595 39848.2 139
  221.096 54731 191
  222.104 13038.8 45
  223.0754 4143.6 14
  231.0804 22630.6 79
  232.0877 2783 9
  233.0594 6818.5 23
  233.096 32275.7 113
  234.0674 3519 12
  234.1038 40178.8 140
  235.0751 218128.2 764
  249.0908 31046.5 108
  250.0987 14664 51
  265.1224 1533.1 5
//