ACCESSION: MSBNK-NaToxAq-NA003275
RECORD_TITLE: (-)-Nuciferine; LC-ESI-ITFT; MS2; CE: 65%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 65% (nominal)
AC$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$SPLASH: splash10-0fs9-0090000000-c136ff89a80ca40b07d8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  128.0621 C10H8+ 1 128.0621 0.07
  165.07 C13H9+ 1 165.0699 0.52
  178.0776 C14H10+ 1 178.0777 -0.53
  179.0856 C14H11+ 1 179.0855 0.25
  189.0699 C15H9+ 1 189.0699 0.03
  190.0777 C15H10+ 1 190.0777 0.04
  191.0855 C15H11+ 1 191.0855 -0.36
  192.0934 C15H12+ 1 192.0934 0.13
  193.0652 C14H9O+ 1 193.0648 1.91
  193.1011 C15H13+ 1 193.1012 -0.58
  194.0721 C14H10O+ 1 194.0726 -2.42
  194.109 C15H14+ 1 194.109 0.13
  195.0802 C14H11O+ 1 195.0804 -1
  201.069 C16H9+ 1 201.0699 -4.52
  202.0778 C16H10+ 1 202.0777 0.64
  203.0855 C16H11+ 1 203.0855 -0.05
  204.0933 C16H12+ 1 204.0934 -0.42
  205.0646 C15H9O+ 1 205.0648 -0.97
  205.1012 C16H13+ 1 205.1012 -0.05
  206.0726 C15H10O+ 1 206.0726 -0.01
  207.0804 C15H11O+ 1 207.0804 -0.16
  208.0883 C15H12O+ 1 208.0883 0.28
  214.077 C17H10+ 1 214.0777 -3.36
  215.0854 C17H11+ 1 215.0855 -0.44
  217.0649 C16H9O+ 1 217.0648 0.3
  218.0726 C16H10O+ 1 218.0726 -0.26
  219.0804 C16H11O+ 1 219.0804 -0.13
  220.0884 C16H12O+ 1 220.0883 0.56
  221.0596 C15H9O2+ 1 221.0597 -0.37
  221.096 C16H13O+ 1 221.0961 -0.34
  222.0677 C15H10O2+ 1 222.0675 0.66
  222.1039 C16H14O+ 1 222.1039 -0.2
  223.0752 C15H11O2+ 1 223.0754 -0.78
  231.0807 C17H11O+ 1 231.0804 1.04
  232.0884 C17H12O+ 1 232.0883 0.78
  233.0961 C17H13O+ 1 233.0961 0.12
  234.1039 C17H14O+ 1 234.1039 -0.14
  235.0752 C16H11O2+ 1 235.0754 -0.75
  236.0833 C16H12O2+ 1 236.0832 0.55
  237.0909 C16H13O2+ 1 237.091 -0.48
  238.0987 C16H14O2+ 1 238.0988 -0.66
  249.091 C17H13O2+ 1 249.091 -0.01
  250.0987 C17H14O2+ 1 250.0988 -0.61
  265.1222 C18H17O2+ 1 265.1223 -0.51
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  128.0621 3331.1 7
  165.07 3303 7
  178.0776 7701.2 16
  179.0856 32444.6 70
  189.0699 8884.7 19
  190.0777 26505.6 57
  191.0855 54294.7 117
  192.0934 7972.1 17
  193.0652 4130.5 8
  193.1011 8856.9 19
  194.0721 2154 4
  194.109 5611.8 12
  195.0802 3576.8 7
  201.069 1085.4 2
  202.0778 13538.4 29
  203.0855 59309.7 128
  204.0933 16039.5 34
  205.0646 10254.6 22
  205.1012 41665.1 90
  206.0726 11176.2 24
  207.0804 77806.1 168
  208.0883 4719.6 10
  214.077 1879.1 4
  215.0854 8505.2 18
  217.0649 25523 55
  218.0726 66678.6 144
  219.0804 135422.6 293
  220.0884 14497.7 31
  221.0596 46052.9 99
  221.096 93265.8 201
  222.0677 6111.3 13
  222.1039 46462.6 100
  223.0752 4401.7 9
  231.0807 10703.2 23
  232.0884 14661.4 31
  233.0961 55443.6 120
  234.1039 354422.6 767
  235.0752 461549.2 999
  236.0833 33991.6 73
  237.0909 4265.3 9
  238.0987 7790.9 16
  249.091 50240.8 108
  250.0987 308749.3 668
  265.1222 147228.9 318
//