ACCESSION: MSBNK-NaToxAq-NA001395
RECORD_TITLE: (+)-Lupanine; LC-ESI-ITFT; MS2; CE: 55%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 % (nominal)
AC$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 0.491 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 249.1956
MS$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$SPLASH: splash10-0019-1920000000-51dc5dd04a3d56607706
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0651 C4H8N+ 1 70.0651 -0.41
79.0543 C6H7+ 1 79.0542 0.39
80.0495 C5H6N+ 1 80.0495 0.86
81.0702 C6H9+ 1 81.0699 3.41
82.0653 C5H8N+ 1 82.0651 2.15
84.0808 C5H10N+ 1 84.0808 0.83
85.0649 C5H9O+ 1 85.0648 1.2
91.0543 C7H7+ 1 91.0542 0.53
93.0699 C7H9+ 1 93.0699 0.49
94.0652 C6H8N+ 1 94.0651 1.23
96.0808 C6H10N+ 1 96.0808 0.76
98.0599 C5H8NO+ 1 98.06 -0.98
98.0965 C6H12N+ 1 98.0964 0.64
100.0756 C5H10NO+ 1 100.0757 -1.03
105.0699 C8H9+ 1 105.0699 0.62
107.0857 C8H11+ 1 107.0855 1.62
108.0809 C7H10N+ 1 108.0808 0.72
109.0887 C7H11N+ 1 109.0886 0.52
109.1009 C8H13+ 1 109.1012 -2.44
110.06 C6H8NO+ 1 110.06 -0.3
110.0965 C7H12N+ 1 110.0964 1.08
112.0758 C6H10NO+ 1 112.0757 0.62
112.1123 C7H14N+ 1 112.1121 2.04
114.0914 C6H12NO+ 1 114.0913 0.36
117.0702 C9H9+ 1 117.0699 2.54
119.0856 C9H11+ 1 119.0855 1.03
120.0809 C8H10N+ 1 120.0808 1.25
121.1011 C9H13+ 1 121.1012 -0.6
122.0965 C8H12N+ 1 122.0964 0.74
124.0758 C7H10NO+ 1 124.0757 0.62
124.1123 C8H14N+ 1 124.1121 1.41
131.0859 C10H11+ 1 131.0855 2.59
133.1014 C10H13+ 1 133.1012 1.4
134.0966 C9H12N+ 1 134.0964 1.21
135.1043 C9H13N+ 1 135.1043 0.41
136.1121 C9H14N+ 1 136.1121 0.53
138.0915 C8H12NO+ 1 138.0913 1.03
138.1277 C9H16N+ 1 138.1277 -0.14
140.1074 C8H14NO+ 1 140.107 2.74
141.0702 C11H9+ 1 141.0699 2.52
143.0855 C11H11+ 1 143.0855 0.05
145.1015 C11H13+ 1 145.1012 1.89
146.097 C10H12N+ 1 146.0964 3.71
148.0759 C9H10NO+ 1 148.0757 1.41
148.1122 C10H14N+ 1 148.1121 1.14
150.0915 C9H12NO+ 1 150.0913 1.3
150.1279 C10H16N+ 1 150.1277 0.94
152.1072 C9H14NO+ 1 152.107 1.17
152.1435 C10H18N+ 1 152.1434 1.12
155.0858 C12H11+ 1 155.0855 1.64
157.1015 C12H13+ 1 157.1012 2.02
159.117 C12H15+ 1 159.1168 0.98
162.0916 C10H12NO+ 1 162.0913 1.37
162.1278 C11H16N+ 1 162.1277 0.65
164.1072 C10H14NO+ 1 164.107 1.16
166.1228 C10H16NO+ 1 166.1226 1.02
169.1015 C13H13+ 1 169.1012 1.62
173.1323 C13H17+ 1 173.1325 -0.88
174.1279 C12H16N+ 1 174.1277 0.9
176.1072 C11H14NO+ 1 176.107 1.2
176.1436 C12H18N+ 1 176.1434 1.41
178.1228 C11H16NO+ 1 178.1226 0.76
183.1172 C14H15+ 1 183.1168 2.12
186.128 C13H16N+ 1 186.1277 1.34
187.1121 C13H15O+ 1 187.1117 2.17
188.1436 C13H18N+ 1 188.1434 1.39
189.1388 C12H17N2+ 1 189.1386 1.15
190.1231 C12H16NO+ 1 190.1226 2.44
190.1462 C12H18N2+ 1 190.1464 -1.28
190.1591 C13H20N+ 1 190.159 0.23
193.1328 C11H17N2O+ 1 193.1335 -3.85
193.1703 C12H21N2+ 1 193.1699 1.72
200.1433 C14H18N+ 1 200.1434 -0.48
202.1227 C13H16NO+ 1 202.1226 0.15
204.1384 C13H18NO+ 1 204.1383 0.58
206.1541 C13H20NO+ 1 206.1539 0.56
207.1487 C12H19N2O+ 1 207.1492 -2.6
214.1596 C15H20N+ 1 214.159 2.86
218.1541 C14H20NO+ 1 218.1539 0.73
220.1699 C14H22NO+ 1 220.1696 1.48
229.17 C15H21N2+ 1 229.1699 0.22
231.1857 C15H23N2+ 1 231.1856 0.47
232.1697 C15H22NO+ 1 232.1696 0.3
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
70.0651 5151.4 3
79.0543 11908.1 8
80.0495 28838.8 21
81.0702 3262.5 2
82.0653 5425.8 4
84.0808 25445.3 19
85.0649 10994.9 8
91.0543 24163.8 18
93.0699 4392.7 3
94.0652 24288.7 18
96.0808 120612.5 90
98.0599 6735.4 5
98.0965 124645.1 93
100.0756 5690.9 4
105.0699 24574.3 18
107.0857 6778 5
108.0809 21159.3 15
109.0887 4088 3
109.1009 1960.9 1
110.06 3523.4 2
110.0965 17395.4 13
112.0758 69689.1 52
112.1123 3788.6 2
114.0914 383871.9 289
117.0702 3323.1 2
119.0856 6760 5
120.0809 5828.6 4
121.1011 7609.8 5
122.0965 42792.9 32
124.0758 13174.8 9
124.1123 22869.1 17
131.0859 8515.3 6
133.1014 17771.9 13
134.0966 199032.9 149
135.1043 6195.8 4
136.1121 1326334.6 999
138.0915 11786.3 8
138.1277 14653 11
140.1074 2583 1
141.0702 4089.8 3
143.0855 4919.1 3
145.1015 5812.7 4
146.097 4522.2 3
148.0759 15374.3 11
148.1122 77385 58
150.0915 19105.3 14
150.1279 312266.5 235
152.1072 58191.6 43
152.1435 42271.4 31
155.0858 2558.8 1
157.1015 3359.7 2
159.117 10384.9 7
162.0916 9847.5 7
162.1278 16647.7 12
164.1072 11655.1 8
166.1228 49419.5 37
169.1015 6671.3 5
173.1323 3216.1 2
174.1279 33117.6 24
176.1072 12454.3 9
176.1436 44685.2 33
178.1228 11884.8 8
183.1172 3897.9 2
186.128 5099.5 3
187.1121 8038.2 6
188.1436 12339 9
189.1388 66185.5 49
190.1231 3133.3 2
190.1462 4523.1 3
190.1591 16873.1 12
193.1328 4016.2 3
193.1703 6586.2 4
200.1433 10119.2 7
202.1227 3620.6 2
204.1384 140362.1 105
206.1541 31485.8 23
207.1487 3352.2 2
214.1596 2360 1
218.1541 35465.9 26
220.1699 5977.1 4
229.17 8671.8 6
231.1857 495634.4 373
232.1697 5317.1 4
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