ACCESSION: MSBNK-NaToxAq-NA003647
RECORD_TITLE: (-)-Nuciferine; LC-ESI-ITFT; MS2; CE: 100%; 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 100% (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: splash10-004u-0950000000-b07cd56712f52a682190
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
128.0621 C10H8+ 1 128.0621 0.66
141.0698 C11H9+ 1 141.0699 -0.27
152.062 C12H8+ 1 152.0621 -0.65
153.07 C12H9+ 1 153.0699 0.74
164.0623 C13H8+ 1 164.0621 1.46
165.07 C13H9+ 1 165.0699 0.52
166.0776 C13H10+ 1 166.0777 -0.32
167.0857 C13H11+ 1 167.0855 0.87
176.0622 C14H8+ 1 176.0621 1.05
177.07 C14H9+ 1 177.0699 0.61
178.0778 C14H10+ 1 178.0777 0.34
179.0856 C14H11+ 1 179.0855 0.25
180.0571 C13H8O+ 1 180.057 0.89
181.0648 C13H9O+ 1 181.0648 0.29
189.0699 C15H9+ 1 189.0699 0.35
190.0778 C15H10+ 1 190.0777 0.27
191.0855 C15H11+ 1 191.0855 -0.3
192.0569 C14H8O+ 1 192.057 -0.57
192.0934 C15H12+ 1 192.0934 0.33
193.0648 C14H9O+ 1 193.0648 -0.1
193.1012 C15H13+ 1 193.1012 -0.07
194.0722 C14H10O+ 1 194.0726 -2.31
195.0807 C14H11O+ 1 195.0804 1.45
201.0699 C16H9+ 1 201.0699 0.26
202.0777 C16H10+ 1 202.0777 -0.05
203.0855 C16H11+ 1 203.0855 -0.13
204.0931 C16H12+ 1 204.0934 -1.19
205.0647 C15H9O+ 1 205.0648 -0.48
205.1011 C16H13+ 1 205.1012 -0.15
206.0724 C15H10O+ 1 206.0726 -0.93
207.0804 C15H11O+ 1 207.0804 -0.27
214.078 C17H10+ 1 214.0777 1.42
215.0853 C17H11+ 1 215.0855 -1.07
217.0647 C16H9O+ 1 217.0648 -0.33
218.0726 C16H10O+ 1 218.0726 -0.2
219.0804 C16H11O+ 1 219.0804 -0.41
220.0518 C15H8O2+ 1 220.0519 -0.51
220.088 C16H12O+ 1 220.0883 -1.38
221.0597 C15H9O2+ 1 221.0597 -0.24
221.096 C16H13O+ 1 221.0961 -0.62
222.1039 C16H14O+ 1 222.1039 -0.08
231.0805 C17H11O+ 1 231.0804 0.08
232.0881 C17H12O+ 1 232.0883 -0.71
233.0595 C16H9O2+ 1 233.0597 -0.94
233.0959 C17H13O+ 1 233.0961 -0.71
234.0674 C16H10O2+ 1 234.0675 -0.74
234.1039 C17H14O+ 1 234.1039 -0.12
235.0752 C16H11O2+ 1 235.0754 -0.54
249.0909 C17H13O2+ 1 249.091 -0.27
250.0992 C17H14O2+ 1 250.0988 1.44
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
128.0621 5446.6 19
141.0698 3132.3 11
152.062 4609.5 16
153.07 4972 17
164.0623 1465.5 5
165.07 55389 197
166.0776 3203.2 11
167.0857 5589.1 19
176.0622 3334.2 11
177.07 20846.1 74
178.0778 209062.6 745
179.0856 261835.2 934
180.0571 2957.8 10
181.0648 4119.1 14
189.0699 156252.9 557
190.0778 83637.6 298
191.0855 279989 999
192.0569 2565.9 9
192.0934 8797.4 31
193.0648 20512.3 73
193.1012 23989.3 85
194.0722 3323.8 11
195.0807 5933.8 21
201.0699 8379.5 29
202.0777 87973.1 313
203.0855 106419.4 379
204.0931 7654.2 27
205.0647 31968.7 114
205.1011 10327.6 36
206.0724 8312.8 29
207.0804 112760.7 402
214.078 1816 6
215.0853 6920.9 24
217.0647 32268.8 115
218.0726 33835.3 120
219.0804 57597.6 205
220.0518 3939.1 14
220.088 4592.4 16
221.0597 21450.2 76
221.096 22825.6 81
222.1039 3719.5 13
231.0805 15218.3 54
232.0881 1491.9 5
233.0595 4298 15
233.0959 16765.5 59
234.0674 3988.4 14
234.1039 8652.6 30
235.0752 80356.8 286
249.0909 12202.3 43
250.0992 1587.8 5
//
