ACCESSION: MSBNK-NaToxAq-NA001658
RECORD_TITLE: (+)-Lupanine; LC-ESI-ITFT; MS2; CE: 95%; R=15000; [M+H]+
DATE: 2019.07.31
AUTHORS: Tobias Schulze, Vaidotas Kisielius, Xiaomeng Liang, Mulatu Yohannes Nanusha, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany and University of Copenhagen (UCPH), Denmark
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 29
CH$NAME: (+)-Lupanine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H24N2O
CH$EXACT_MASS: 248.1889
CH$SMILES: C1CCN2CC3CC(C2C1)CN4C3CCCC4=O
CH$IUPAC: InChI=1S/C15H24N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h11-14H,1-10H2
CH$LINK: INCHIKEY
JYIJIIVLEOETIQ-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:119201
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$MASS_SPECTROMETRY: COLLISION_ENERGY 95 % (nominal)
AC$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 0.482 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 249.1955
MS$FOCUSED_ION: PRECURSOR_M/Z 249.1961
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 2.12.0
PK$SPLASH: splash10-0002-5930000000-e605598fc76ec925f174
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -2.2
67.0542 C5H7+ 1 67.0542 -1.08
68.0493 C4H6N+ 1 68.0495 -2.48
70.0651 C4H8N+ 1 70.0651 -0.47
79.0542 C6H7+ 1 79.0542 -0.14
80.0494 C5H6N+ 1 80.0495 -0.34
81.0699 C6H9+ 1 81.0699 -0.23
82.0651 C5H8N+ 1 82.0651 0.03
84.0807 C5H10N+ 1 84.0808 -0.36
85.0648 C5H9O+ 1 85.0648 -0.44
86.0963 C5H12N+ 1 86.0964 -1.8
91.0542 C7H7+ 1 91.0542 -0.1
93.0699 C7H9+ 1 93.0699 -0.19
94.0651 C6H8N+ 1 94.0651 -0.19
95.0855 C7H11+ 1 95.0855 -0.65
96.0807 C6H10N+ 1 96.0808 -0.65
98.06 C5H8NO+ 1 98.06 -0.56
98.0964 C6H12N+ 1 98.0964 -0.41
100.0756 C5H10NO+ 1 100.0757 -1.3
105.0698 C8H9+ 1 105.0699 -1.04
106.065 C7H8N+ 1 106.0651 -1.22
107.0855 C8H11+ 1 107.0855 -0.51
108.0807 C7H10N+ 1 108.0808 -0.41
109.0886 C7H11N+ 1 109.0886 0.09
110.0601 C6H8NO+ 1 110.06 0.93
110.0964 C7H12N+ 1 110.0964 -0.54
112.0756 C6H10NO+ 1 112.0757 -0.66
112.1119 C7H14N+ 1 112.1121 -1.55
114.0913 C6H12NO+ 1 114.0913 -0.72
119.0856 C9H11+ 1 119.0855 0.85
120.0806 C8H10N+ 1 120.0808 -1.16
122.0964 C8H12N+ 1 122.0964 -0.59
124.0754 C7H10NO+ 1 124.0757 -1.94
124.112 C8H14N+ 1 124.1121 -0.41
131.0854 C10H11+ 1 131.0855 -1.29
133.1013 C10H13+ 1 133.1012 1.03
134.0964 C9H12N+ 1 134.0964 -0.43
135.1044 C9H13N+ 1 135.1043 1.38
136.112 C9H14N+ 1 136.1121 -0.54
138.091 C8H12NO+ 1 138.0913 -2.58
138.1276 C9H16N+ 1 138.1277 -0.87
147.1164 C11H15+ 1 147.1168 -2.64
148.1121 C10H14N+ 1 148.1121 0.08
150.1276 C10H16N+ 1 150.1277 -0.55
152.1071 C9H14NO+ 1 152.107 0.69
152.1433 C10H18N+ 1 152.1434 -0.47
162.0907 C10H12NO+ 1 162.0913 -4.01
162.1275 C11H16N+ 1 162.1277 -1.53
164.1069 C10H14NO+ 1 164.107 -0.25
164.143 C11H18N+ 1 164.1434 -2.35
166.1226 C10H16NO+ 1 166.1226 -0.08
174.1274 C12H16N+ 1 174.1277 -1.96
176.1433 C12H18N+ 1 176.1434 -0.29
188.143 C13H18N+ 1 188.1434 -2.19
189.1391 C12H17N2+ 1 189.1386 2.43
190.1597 C13H20N+ 1 190.159 3.44
204.1383 C13H18NO+ 1 204.1383 0
206.1533 C13H20NO+ 1 206.1539 -3.27
218.1533 C14H20NO+ 1 218.1539 -2.79
220.1697 C14H22NO+ 1 220.1696 0.48
231.1858 C15H23N2+ 1 231.1856 0.79
247.1803 C15H23N2O+ 1 247.1805 -0.81
249.196 C15H25N2O+ 1 249.1961 -0.62
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
55.0541 3991.7 14
67.0542 22926.5 80
68.0493 4200.7 14
70.0651 79947.4 282
79.0542 15509.3 54
80.0494 34873.7 123
81.0699 13375.7 47
82.0651 19889.4 70
84.0807 100682.8 355
85.0648 32411.8 114
86.0963 2707.9 9
91.0542 18960.4 66
93.0699 15566 54
94.0651 16935 59
95.0855 7023.5 24
96.0807 39660.7 140
98.06 15172.6 53
98.0964 61449.7 217
100.0756 6596.7 23
105.0698 11593.2 40
106.065 1748.5 6
107.0855 7379.6 26
108.0807 20598 72
109.0886 6430.2 22
110.0601 3861.6 13
110.0964 17880.8 63
112.0756 65259.1 230
112.1119 4590.1 16
114.0913 90401.5 319
119.0856 3257.7 11
120.0806 6224.1 21
122.0964 29877.3 105
124.0754 4251.3 15
124.112 13360.9 47
131.0854 3008.7 10
133.1013 4138.1 14
134.0964 46778 165
135.1044 7185.3 25
136.112 181237.5 640
138.091 3412.5 12
138.1276 8360.3 29
147.1164 1522.4 5
148.1121 21973.7 77
150.1276 140128.5 494
152.1071 9036.3 31
152.1433 28928.2 102
162.0907 2155.9 7
162.1275 3283.5 11
164.1069 3837 13
164.143 1969.4 6
166.1226 4625.2 16
174.1274 4530.6 16
176.1433 5542.1 19
188.143 1594.7 5
189.1391 4929.5 17
190.1597 2388.7 8
204.1383 4626 16
206.1533 3302.8 11
218.1533 2484.8 8
220.1697 2913.8 10
231.1858 4760.3 16
247.1803 18059.9 63
249.196 282873.7 999
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