ACCESSION: MSBNK-NaToxAq-NA002901
RECORD_TITLE: (-)-Nuciferine; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2020.02.21
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 45% (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$CHROMATOGRAPHY: RETENTION_TIME 7.654 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 296.1644
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: splash10-0gb9-0090000000-e4219bea72c128a35208
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
190.0777 C15H10+ 1 190.0777 0.04
191.0851 C15H11+ 1 191.0855 -2.11
202.0774 C16H10+ 1 202.0777 -1.29
203.0854 C16H11+ 1 203.0855 -0.53
205.0652 C15H9O+ 1 205.0648 1.98
205.1008 C16H13+ 1 205.1012 -1.79
206.0726 C15H10O+ 1 206.0726 -0.18
207.0805 C15H11O+ 1 207.0804 0.26
218.0725 C16H10O+ 1 218.0726 -0.69
219.0804 C16H11O+ 1 219.0804 -0.06
220.0878 C16H12O+ 1 220.0883 -2.28
221.0597 C15H9O2+ 1 221.0597 -0.23
221.096 C16H13O+ 1 221.0961 -0.27
222.0672 C15H10O2+ 1 222.0675 -1.68
222.1039 C16H14O+ 1 222.1039 -0.07
232.0889 C17H12O+ 1 232.0883 2.87
233.096 C17H13O+ 1 233.0961 -0.48
234.1037 C17H14O+ 1 234.1039 -0.87
235.0751 C16H11O2+ 1 235.0754 -1.02
235.1116 C17H15O+ 1 235.1117 -0.6
236.0829 C16H12O2+ 1 236.0832 -1.01
237.0907 C16H13O2+ 1 237.091 -1.39
238.0986 C16H14O2+ 1 238.0988 -0.87
249.0907 C17H13O2+ 1 249.091 -1.14
250.0986 C17H14O2+ 1 250.0988 -1
253.1217 C17H17O2+ 1 253.1223 -2.23
265.122 C18H17O2+ 1 265.1223 -1.05
296.1643 C19H22NO2+ 1 296.1645 -0.82
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
190.0777 1909.7 2
191.0851 3286.6 4
202.0774 1719.6 2
203.0854 4287.9 5
205.0652 1637.5 2
205.1008 11683.5 14
206.0726 3578.5 4
207.0805 4106.4 5
218.0725 12059.9 15
219.0804 7797.3 9
220.0878 2397.1 3
221.0597 2731.1 3
221.096 11984.1 15
222.0672 5099.3 6
222.1039 10549.5 13
232.0889 2062.2 2
233.096 31225.9 39
234.1037 251153.8 314
235.0751 57445.4 71
235.1116 12206.5 15
236.0829 54876.4 68
237.0907 12161.7 15
238.0986 5671.9 7
249.0907 3797.6 4
250.0986 462465.8 579
253.1217 7311.4 9
265.122 797570.1 999
296.1643 9590 12
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