ACCESSION: MSBNK-NaToxAq-NA003277
RECORD_TITLE: (-)-Nuciferine; LC-ESI-ITFT; MS2; CE: 75%; 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 75% (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: splash10-00kr-0290000000-ed6c12ab8992f5c0f819
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
128.0621 C10H8+ 1 128.0621 0.43
165.0699 C13H9+ 1 165.0699 0.43
167.0857 C13H11+ 1 167.0855 0.78
177.07 C14H9+ 1 177.0699 0.67
178.0777 C14H10+ 1 178.0777 0.16
179.0856 C14H11+ 1 179.0855 0.33
180.0939 C14H12+ 1 180.0934 3.04
181.0647 C13H9O+ 1 181.0648 -0.71
189.07 C15H9+ 1 189.0699 0.44
190.0778 C15H10+ 1 190.0777 0.28
191.0855 C15H11+ 1 191.0855 0.04
192.0936 C15H12+ 1 192.0934 1.16
193.0648 C14H9O+ 1 193.0648 0.09
193.1012 C15H13+ 1 193.1012 -0.03
194.0726 C14H10O+ 1 194.0726 -0.06
194.109 C15H14+ 1 194.109 -0.11
195.0804 C14H11O+ 1 195.0804 -0.06
201.0697 C16H9+ 1 201.0699 -0.8
202.0776 C16H10+ 1 202.0777 -0.27
203.0855 C16H11+ 1 203.0855 0.1
204.0933 C16H12+ 1 204.0934 -0.05
205.0648 C15H9O+ 1 205.0648 0.14
205.1013 C16H13+ 1 205.1012 0.47
206.0726 C15H10O+ 1 206.0726 0.06
206.1098 C16H14+ 1 206.109 3.8
207.0805 C15H11O+ 1 207.0804 0.06
208.0884 C15H12O+ 1 208.0883 0.42
214.0777 C17H10+ 1 214.0777 -0.01
215.0855 C17H11+ 1 215.0855 -0.09
217.0649 C16H9O+ 1 217.0648 0.37
218.0726 C16H10O+ 1 218.0726 0.08
219.0805 C16H11O+ 1 219.0804 0.08
220.0885 C16H12O+ 1 220.0883 0.91
221.0597 C15H9O2+ 1 221.0597 -0.09
221.0961 C16H13O+ 1 221.0961 0.01
222.0676 C15H10O2+ 1 222.0675 0.11
222.1039 C16H14O+ 1 222.1039 0.01
223.0754 C15H11O2+ 1 223.0754 0.32
231.0805 C17H11O+ 1 231.0804 0.45
232.0883 C17H12O+ 1 232.0883 0.05
233.0596 C16H9O2+ 1 233.0597 -0.5
233.0962 C17H13O+ 1 233.0961 0.31
234.1039 C17H14O+ 1 234.1039 0.12
235.0753 C16H11O2+ 1 235.0754 -0.36
236.0833 C16H12O2+ 1 236.0832 0.68
238.0985 C16H14O2+ 1 238.0988 -1.56
249.091 C17H13O2+ 1 249.091 -0.01
250.0988 C17H14O2+ 1 250.0988 -0.12
265.1224 C18H17O2+ 1 265.1223 0.29
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
128.0621 5548.5 12
165.0699 10760.3 24
167.0857 1987.2 4
177.07 2530.4 5
178.0777 23243.8 52
179.0856 111981.7 250
180.0939 1521.8 3
181.0647 2230.1 4
189.07 31085.5 69
190.0778 43332.8 97
191.0855 137880.5 308
192.0936 11558 25
193.0648 10985.9 24
193.1012 24318.9 54
194.0726 4213.5 9
194.109 6911.9 15
195.0804 7001.2 15
201.0697 1931.1 4
202.0776 23449.4 52
203.0855 92989.4 208
204.0933 21861.6 48
205.0648 20611.6 46
205.1013 30197.2 67
206.0726 8493.9 19
206.1098 1897.5 4
207.0805 156792.9 351
208.0884 5017.5 11
214.0777 2111 4
215.0855 9636.4 21
217.0649 48604.3 108
218.0726 59365.5 132
219.0805 193167.5 432
220.0885 12412 27
221.0597 52617.3 117
221.0961 93061.6 208
222.0676 4071.1 9
222.1039 35907.4 80
223.0754 7375.8 16
231.0805 16795.8 37
232.0883 7294.4 16
233.0596 2670.3 5
233.0962 50003.1 111
234.1039 185214.8 414
235.0753 446248.6 999
236.0833 13360 29
238.0985 4449.3 9
249.091 54088.6 121
250.0988 116099.9 259
265.1224 28473.7 63
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