ACCESSION: MSBNK-NaToxAq-NA001655
RECORD_TITLE: (+)-Lupanine; LC-ESI-ITFT; MS2; CE: 60%; 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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0019-1920000000-32920b6fdc4bfa6933de
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0651 C4H8N+ 1 70.0651 -0.25
79.0543 C6H7+ 1 79.0542 0.63
80.0495 C5H6N+ 1 80.0495 0.33
82.0652 C5H8N+ 1 82.0651 0.31
84.0808 C5H10N+ 1 84.0808 0.36
85.0648 C5H9O+ 1 85.0648 0.64
91.0542 C7H7+ 1 91.0542 0.15
93.0699 C7H9+ 1 93.0699 0.13
94.0652 C6H8N+ 1 94.0651 0.54
96.0808 C6H10N+ 1 96.0808 0.23
98.0964 C6H12N+ 1 98.0964 0.21
100.0757 C5H10NO+ 1 100.0757 0.22
105.0698 C8H9+ 1 105.0699 -0.39
106.0652 C7H8N+ 1 106.0651 0.36
107.0854 C8H11+ 1 107.0855 -1.01
108.0808 C7H10N+ 1 108.0808 0.3
109.0885 C7H11N+ 1 109.0886 -0.82
110.0602 C6H8NO+ 1 110.06 1.13
110.0965 C7H12N+ 1 110.0964 0.64
112.0757 C6H10NO+ 1 112.0757 0.02
112.112 C7H14N+ 1 112.1121 -0.33
114.0913 C6H12NO+ 1 114.0913 -0.12
119.0856 C9H11+ 1 119.0855 0.65
120.0808 C8H10N+ 1 120.0808 0.04
122.0964 C8H12N+ 1 122.0964 0.16
124.0758 C7H10NO+ 1 124.0757 0.58
124.1121 C8H14N+ 1 124.1121 0.27
131.0856 C10H11+ 1 131.0855 0.69
133.1012 C10H13+ 1 133.1012 0.45
134.0965 C9H12N+ 1 134.0964 0.59
135.1043 C9H13N+ 1 135.1043 0.02
136.1121 C9H14N+ 1 136.1121 -0.09
138.0913 C8H12NO+ 1 138.0913 -0.48
138.1277 C9H16N+ 1 138.1277 -0.54
141.0697 C11H9+ 1 141.0699 -1.25
145.1011 C11H13+ 1 145.1012 -0.69
147.1165 C11H15+ 1 147.1168 -2.12
148.0757 C9H10NO+ 1 148.0757 -0.07
148.1121 C10H14N+ 1 148.1121 0.29
150.1277 C10H16N+ 1 150.1277 0.06
152.107 C9H14NO+ 1 152.107 0.29
152.1434 C10H18N+ 1 152.1434 0.03
155.0859 C12H11+ 1 155.0855 2.23
157.1017 C12H13+ 1 157.1012 3.35
159.1168 C12H15+ 1 159.1168 -0.14
162.0915 C10H12NO+ 1 162.0913 0.79
162.1278 C11H16N+ 1 162.1277 0.17
164.1072 C10H14NO+ 1 164.107 1.05
164.1441 C11H18N+ 1 164.1434 4.25
166.1227 C10H16NO+ 1 166.1226 0.29
169.1014 C13H13+ 1 169.1012 1.47
174.1278 C12H16N+ 1 174.1277 0.14
176.1067 C11H14NO+ 1 176.107 -1.89
176.1434 C12H18N+ 1 176.1434 0.4
178.1228 C11H16NO+ 1 178.1226 1.13
183.1161 C14H15+ 1 183.1168 -3.82
186.1282 C13H16N+ 1 186.1277 2.31
187.1119 C13H15O+ 1 187.1117 0.69
188.1432 C13H18N+ 1 188.1434 -1.05
189.1386 C12H17N2+ 1 189.1386 -0.23
190.1591 C13H20N+ 1 190.159 0.23
200.1433 C14H18N+ 1 200.1434 -0.4
204.1382 C13H18NO+ 1 204.1383 -0.23
206.154 C13H20NO+ 1 206.1539 0.06
214.159 C15H20N+ 1 214.159 -0.13
218.154 C14H20NO+ 1 218.1539 0.29
220.1698 C14H22NO+ 1 220.1696 0.82
229.1695 C15H21N2+ 1 229.1699 -1.85
231.1855 C15H23N2+ 1 231.1856 -0.2
232.1691 C15H22NO+ 1 232.1696 -2.09
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
70.0651 20650.7 6
79.0543 19351.2 6
80.0495 47468.7 14
82.0652 8914.1 2
84.0808 51199.4 16
85.0648 25574 7
91.0542 41864.2 13
93.0699 12801.7 4
94.0652 44234.5 13
96.0808 290053.2 90
98.0964 287921.9 90
100.0757 9192.4 2
105.0698 43814.7 13
106.0652 4408 1
107.0854 16101.8 5
108.0808 37146.9 11
109.0885 6577.1 2
110.0602 7805.8 2
110.0965 26533.1 8
112.0757 139381 43
112.112 9200.2 2
114.0913 961275 300
119.0856 12114.7 3
120.0808 11572.4 3
122.0964 83211.5 26
124.0758 21251.3 6
124.1121 46618.8 14
131.0856 13749 4
133.1012 31703.5 9
134.0965 484999.6 151
135.1043 6040.8 1
136.1121 3195022.5 999
138.0913 23884 7
138.1277 28645.7 8
141.0697 6056.9 1
145.1011 14724.1 4
147.1165 3965.4 1
148.0757 26875.3 8
148.1121 165111.9 51
150.1277 551249.1 172
152.107 102939.9 32
152.1434 81971.5 25
155.0859 4634.8 1
157.1017 5682.3 1
159.1168 16655.8 5
162.0915 13629 4
162.1278 26141.6 8
164.1072 20979.6 6
164.1441 9681.8 3
166.1227 121526.5 37
169.1014 8953.7 2
174.1278 57152.1 17
176.1067 14796.3 4
176.1434 76429.6 23
178.1228 18354.5 5
183.1161 8020.5 2
186.1282 9994.5 3
187.1119 8761.8 2
188.1432 22718.1 7
189.1386 109504.6 34
190.1591 23226.5 7
200.1433 23216.8 7
204.1382 234097.8 73
206.154 61056.1 19
214.159 7195.4 2
218.154 56210.6 17
220.1698 11602.7 3
229.1695 18954 5
231.1855 1184453.8 370
232.1691 10283.1 3
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