ACCESSION: MSBNK-NaToxAq-NA003648
RECORD_TITLE: (-)-Nuciferine; LC-ESI-ITFT; MS2; CE: 105%; 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 105% (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: splash10-004l-0940000000-762b3b8869e68852244a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
128.0621 C10H8+ 1 128.0621 0.18
141.07 C11H9+ 1 141.0699 0.59
152.0622 C12H8+ 1 152.0621 0.86
153.0701 C12H9+ 1 153.0699 1.44
164.0622 C13H8+ 1 164.0621 0.81
165.07 C13H9+ 1 165.0699 0.52
166.0776 C13H10+ 1 166.0777 -0.59
167.0856 C13H11+ 1 167.0855 0.23
176.0625 C14H8+ 1 176.0621 2.61
177.07 C14H9+ 1 177.0699 0.52
178.0777 C14H10+ 1 178.0777 0.26
179.0856 C14H11+ 1 179.0855 0.17
180.0568 C13H8O+ 1 180.057 -1.06
181.0646 C13H9O+ 1 181.0648 -1.14
189.0699 C15H9+ 1 189.0699 0.35
190.0778 C15H10+ 1 190.0777 0.27
191.0855 C15H11+ 1 191.0855 -0.3
192.0566 C14H8O+ 1 192.057 -1.85
192.0933 C15H12+ 1 192.0934 -0.38
193.0647 C14H9O+ 1 193.0648 -0.42
193.1011 C15H13+ 1 193.1012 -0.23
194.0725 C14H10O+ 1 194.0726 -0.81
195.0803 C14H11O+ 1 195.0804 -0.58
201.07 C16H9+ 1 201.0699 0.79
202.0777 C16H10+ 1 202.0777 0.02
203.0855 C16H11+ 1 203.0855 -0.13
204.0933 C16H12+ 1 204.0934 -0.36
205.0646 C15H9O+ 1 205.0648 -0.85
205.1013 C16H13+ 1 205.1012 0.67
206.0725 C15H10O+ 1 206.0726 -0.48
207.0804 C15H11O+ 1 207.0804 -0.27
215.0854 C17H11+ 1 215.0855 -0.44
217.0647 C16H9O+ 1 217.0648 -0.55
218.0725 C16H10O+ 1 218.0726 -0.76
219.0804 C16H11O+ 1 219.0804 -0.27
220.0517 C15H8O2+ 1 220.0519 -0.86
220.0877 C16H12O+ 1 220.0883 -2.56
221.0595 C15H9O2+ 1 221.0597 -0.72
221.096 C16H13O+ 1 221.0961 -0.42
222.1039 C16H14O+ 1 222.1039 -0.22
231.0802 C17H11O+ 1 231.0804 -0.85
233.0599 C16H9O2+ 1 233.0597 0.63
233.0958 C17H13O+ 1 233.0961 -1.24
234.0676 C16H10O2+ 1 234.0675 0.11
234.1042 C17H14O+ 1 234.1039 1.24
235.0753 C16H11O2+ 1 235.0754 -0.41
249.0909 C17H13O2+ 1 249.091 -0.58
250.0985 C17H14O2+ 1 250.0988 -1.43
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
128.0621 4158.7 16
141.07 4608.6 18
152.0622 8430.9 33
153.0701 6076.6 23
164.0622 3230 12
165.07 61389.5 241
166.0776 3053.9 11
167.0856 5138.3 20
176.0625 5841.2 22
177.07 20587.3 80
178.0777 254380.5 999
179.0856 228609.2 897
180.0568 2272.9 8
181.0646 3416.7 13
189.0699 168918.3 663
190.0778 91012.9 357
191.0855 244441.3 959
192.0566 2105.3 8
192.0933 8601.2 33
193.0647 17589.4 69
193.1011 21534.2 84
194.0725 2636.1 10
195.0803 5885.4 23
201.07 9782 38
202.0777 101790 399
203.0855 84560.3 332
204.0933 8125.7 31
205.0646 26921.3 105
205.1013 6811.2 26
206.0725 7972.2 31
207.0804 76837.4 301
215.0854 5981.6 23
217.0647 21930.8 86
218.0725 27590.4 108
219.0804 39921.1 156
220.0517 3193.7 12
220.0877 5158 20
221.0595 15145.7 59
221.096 12015 47
222.1039 1517.2 5
231.0802 11639.9 45
233.0599 2598.1 10
233.0958 9955.3 39
234.0676 3496.9 13
234.1042 2443.9 9
235.0753 48535.6 190
249.0909 5149 20
250.0985 1020.8 4
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