ACCESSION: MSBNK-NaToxAq-NA003276
RECORD_TITLE: (-)-Nuciferine; LC-ESI-ITFT; MS2; CE: 70%; 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 70% (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: splash10-0fs9-0190000000-86cb6397ab7d1f4f5c9c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
128.0619 C10H8+ 1 128.0621 -1.24
165.0699 C13H9+ 1 165.0699 0.15
167.0854 C13H11+ 1 167.0855 -0.77
177.0697 C14H9+ 1 177.0699 -0.88
178.0776 C14H10+ 1 178.0777 -0.44
179.0855 C14H11+ 1 179.0855 -0.01
181.064 C13H9O+ 1 181.0648 -4.59
189.0698 C15H9+ 1 189.0699 -0.21
190.0777 C15H10+ 1 190.0777 0.2
191.0855 C15H11+ 1 191.0855 -0.12
192.0932 C15H12+ 1 192.0934 -0.67
193.0646 C14H9O+ 1 193.0648 -0.85
193.1012 C15H13+ 1 193.1012 0.29
194.0726 C14H10O+ 1 194.0726 0.1
194.1089 C15H14+ 1 194.109 -0.66
195.0803 C14H11O+ 1 195.0804 -0.84
202.0777 C16H10+ 1 202.0777 0.18
203.0855 C16H11+ 1 203.0855 -0.12
204.0933 C16H12+ 1 204.0934 -0.05
205.0646 C15H9O+ 1 205.0648 -0.82
205.1011 C16H13+ 1 205.1012 -0.35
206.0728 C15H10O+ 1 206.0726 0.66
206.1095 C16H14+ 1 206.109 2.54
207.0804 C15H11O+ 1 207.0804 -0.31
208.0886 C15H12O+ 1 208.0883 1.52
215.0853 C17H11+ 1 215.0855 -1.15
217.0648 C16H9O+ 1 217.0648 -0.12
218.0726 C16H10O+ 1 218.0726 -0.26
219.0804 C16H11O+ 1 219.0804 -0.34
220.0882 C16H12O+ 1 220.0883 -0.2
221.0596 C15H9O2+ 1 221.0597 -0.37
221.096 C16H13O+ 1 221.0961 -0.34
222.0676 C15H10O2+ 1 222.0675 0.18
222.1038 C16H14O+ 1 222.1039 -0.47
223.0753 C15H11O2+ 1 223.0754 -0.3
231.0805 C17H11O+ 1 231.0804 0.12
232.0883 C17H12O+ 1 232.0883 0.18
233.0961 C17H13O+ 1 233.0961 -0.01
234.1038 C17H14O+ 1 234.1039 -0.34
235.0751 C16H11O2+ 1 235.0754 -0.88
236.0833 C16H12O2+ 1 236.0832 0.48
237.0911 C16H13O2+ 1 237.091 0.55
238.0985 C16H14O2+ 1 238.0988 -1.24
249.0909 C17H13O2+ 1 249.091 -0.5
250.0987 C17H14O2+ 1 250.0988 -0.61
265.1222 C18H17O2+ 1 265.1223 -0.51
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
128.0619 5482.9 11
165.0699 5970.8 12
167.0854 1468.4 3
177.0697 2463.2 5
178.0776 12751.7 26
179.0855 68206.3 140
181.064 1392.9 2
189.0698 16666.5 34
190.0777 34321.1 70
191.0855 87895.1 180
192.0932 8804.7 18
193.0646 8265.8 16
193.1012 16472.9 33
194.0726 2205.2 4
194.1089 6336.3 13
195.0803 7068.8 14
202.0777 18919.3 38
203.0855 74321.9 152
204.0933 20620.2 42
205.0646 14977.4 30
205.1011 38191.4 78
206.0728 9582.1 19
206.1095 2648.6 5
207.0804 115439.3 237
208.0886 5757.7 11
215.0853 7861.9 16
217.0648 35276.3 72
218.0726 69042.7 141
219.0804 179707.6 369
220.0882 14798.3 30
221.0596 54719.9 112
221.096 98700.5 202
222.0676 4808.4 9
222.1038 41804.1 85
223.0753 7401.9 15
231.0805 16715.4 34
232.0883 9225.4 18
233.0961 52668.8 108
234.1038 276105.1 567
235.0751 485827.1 999
236.0833 20984.9 43
237.0911 1665.1 3
238.0985 6209.5 12
249.0909 57511.9 118
250.0987 194857.4 400
265.1222 68278.2 140
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