ACCESSION: MSBNK-NaToxAq-NA003278
RECORD_TITLE: (-)-Nuciferine; LC-ESI-ITFT; MS2; CE: 80%; 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 80% (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: splash10-00ku-0390000000-5969ebd0b6b9ffdb1a4f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
128.0621 C10H8+ 1 128.0621 0.19
165.0699 C13H9+ 1 165.0699 -0.13
167.086 C13H11+ 1 167.0855 2.79
177.07 C14H9+ 1 177.0699 0.93
178.0777 C14H10+ 1 178.0777 -0.27
179.0855 C14H11+ 1 179.0855 -0.01
180.0935 C14H12+ 1 180.0934 1.1
181.065 C13H9O+ 1 181.0648 1.23
189.0699 C15H9+ 1 189.0699 0.03
190.0777 C15H10+ 1 190.0777 -0.04
191.0855 C15H11+ 1 191.0855 -0.28
192.0933 C15H12+ 1 192.0934 -0.35
193.0647 C14H9O+ 1 193.0648 -0.7
193.1012 C15H13+ 1 193.1012 -0.03
194.0728 C14H10O+ 1 194.0726 1.12
194.1085 C15H14+ 1 194.109 -2.54
195.0804 C14H11O+ 1 195.0804 -0.45
201.0698 C16H9+ 1 201.0699 -0.42
202.0777 C16H10+ 1 202.0777 -0.12
203.0855 C16H11+ 1 203.0855 -0.27
204.0933 C16H12+ 1 204.0934 -0.05
205.0646 C15H9O+ 1 205.0648 -0.9
205.1011 C16H13+ 1 205.1012 -0.35
206.0726 C15H10O+ 1 206.0726 -0.16
206.1089 C16H14+ 1 206.109 -0.72
207.0804 C15H11O+ 1 207.0804 -0.23
208.0882 C15H12O+ 1 208.0883 -0.16
214.078 C17H10+ 1 214.0777 1.56
215.0854 C17H11+ 1 215.0855 -0.72
217.0647 C16H9O+ 1 217.0648 -0.19
218.0725 C16H10O+ 1 218.0726 -0.4
219.0804 C16H11O+ 1 219.0804 -0.34
220.0881 C16H12O+ 1 220.0883 -0.75
221.0596 C15H9O2+ 1 221.0597 -0.64
221.096 C16H13O+ 1 221.0961 -0.41
222.0674 C15H10O2+ 1 222.0675 -0.64
222.1038 C16H14O+ 1 222.1039 -0.34
223.0753 C15H11O2+ 1 223.0754 -0.16
231.0804 C17H11O+ 1 231.0804 -0.21
232.0881 C17H12O+ 1 232.0883 -0.8
233.0601 C16H9O2+ 1 233.0597 1.86
233.096 C17H13O+ 1 233.0961 -0.27
234.1038 C17H14O+ 1 234.1039 -0.47
235.0752 C16H11O2+ 1 235.0754 -0.69
236.0829 C16H12O2+ 1 236.0832 -1.2
237.0907 C16H13O2+ 1 237.091 -1.32
238.0989 C16H14O2+ 1 238.0988 0.11
249.0909 C17H13O2+ 1 249.091 -0.25
250.0987 C17H14O2+ 1 250.0988 -0.49
265.122 C18H17O2+ 1 265.1223 -1.2
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
128.0621 6270.3 17
165.0699 17283.9 49
167.086 2213.2 6
177.07 3147.7 9
178.0777 41035 117
179.0855 153969.8 441
180.0935 2401.2 6
181.065 2870.2 8
189.0699 47848 137
190.0777 46145.8 132
191.0855 176367.8 505
192.0933 13377.7 38
193.0647 10598.8 30
193.1012 28027.1 80
194.0728 3208.4 9
194.1085 4339 12
195.0804 8882.6 25
201.0698 2887.2 8
202.0777 27212 77
203.0855 100763.4 288
204.0933 17611.4 50
205.0646 20521.1 58
205.1011 22555.4 64
206.0726 7524.9 21
206.1089 1946.6 5
207.0804 168416 482
208.0882 3501.1 10
214.078 3451 9
215.0854 8030 23
217.0647 50022.6 143
218.0725 51198.9 146
219.0804 174924.1 501
220.0881 11332.9 32
221.0596 49212.2 140
221.096 76783.3 219
222.0674 2505.7 7
222.1038 24622.4 70
223.0753 6207.8 17
231.0804 18707.1 53
232.0881 6300 18
233.0601 4362.1 12
233.096 42502.1 121
234.1038 113370.4 324
235.0752 348719.5 999
236.0829 5192 14
237.0907 1167.2 3
238.0989 3141.1 8
249.0909 45305.4 129
250.0987 58061.6 166
265.122 9004.3 25
//
