ACCESSION: MSBNK-NaToxAq-NA001143
RECORD_TITLE: (+)-Lupanine; LC-ESI-ITFT; MS2; CE: 35%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$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 0.484 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 249.1958
MS$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$SPLASH: splash10-001a-1950000000-169fdd3c11cb20f34a49
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0651 C4H8N+ 1 70.0651 0.28
77.0386 C6H5+ 1 77.0386 0.23
79.0543 C6H7+ 1 79.0542 1.46
80.0495 C5H6N+ 1 80.0495 0.51
82.0653 C5H8N+ 1 82.0651 1.95
84.0808 C5H10N+ 1 84.0808 0.86
85.0648 C5H9O+ 1 85.0648 0
91.0543 C7H7+ 1 91.0542 0.67
93.0698 C7H9+ 1 93.0699 -0.39
94.0652 C6H8N+ 1 94.0651 0.59
96.0808 C6H10N+ 1 96.0808 0.48
98.0965 C6H12N+ 1 98.0964 0.35
100.0757 C5H10NO+ 1 100.0757 0.02
105.0699 C8H9+ 1 105.0699 -0.17
107.0855 C8H11+ 1 107.0855 -0.02
108.0808 C7H10N+ 1 108.0808 0.22
110.0964 C7H12N+ 1 110.0964 -0.21
112.0757 C6H10NO+ 1 112.0757 0.21
112.1122 C7H14N+ 1 112.1121 0.68
114.0913 C6H12NO+ 1 114.0913 -0.14
117.07 C9H9+ 1 117.0699 1.11
119.0856 C9H11+ 1 119.0855 0.88
120.0808 C8H10N+ 1 120.0808 0.38
121.101 C9H13+ 1 121.1012 -1.41
122.0964 C8H12N+ 1 122.0964 -0.39
124.0756 C7H10NO+ 1 124.0757 -1.04
124.1121 C8H14N+ 1 124.1121 0.55
131.0856 C10H11+ 1 131.0855 0.36
133.1012 C10H13+ 1 133.1012 0.15
134.0965 C9H12N+ 1 134.0964 0.52
135.1042 C9H13N+ 1 135.1043 -0.71
136.1121 C9H14N+ 1 136.1121 0.09
138.0913 C8H12NO+ 1 138.0913 0.04
138.1276 C9H16N+ 1 138.1277 -0.57
141.0696 C11H9+ 1 141.0699 -1.69
145.1012 C11H13+ 1 145.1012 0.24
146.0969 C10H12N+ 1 146.0964 3.5
148.0757 C9H10NO+ 1 148.0757 0.01
148.1121 C10H14N+ 1 148.1121 0.36
150.0916 C9H12NO+ 1 150.0913 1.42
150.1278 C10H16N+ 1 150.1277 0.24
152.107 C9H14NO+ 1 152.107 0.38
152.1434 C10H18N+ 1 152.1434 0.22
159.1165 C12H15+ 1 159.1168 -1.75
162.0916 C10H12NO+ 1 162.0913 1.61
162.128 C11H16N+ 1 162.1277 1.65
164.107 C10H14NO+ 1 164.107 -0.15
164.1434 C11H18N+ 1 164.1434 0.16
166.1227 C10H16NO+ 1 166.1226 0.41
169.1013 C13H13+ 1 169.1012 0.61
173.1321 C13H17+ 1 173.1325 -2.09
174.1278 C12H16N+ 1 174.1277 0.66
176.1072 C11H14NO+ 1 176.107 0.99
176.1435 C12H18N+ 1 176.1434 0.6
178.1226 C11H16NO+ 1 178.1226 -0.28
183.117 C14H15+ 1 183.1168 0.77
186.1283 C13H16N+ 1 186.1277 3
187.1122 C13H15O+ 1 187.1117 2.7
188.1432 C13H18N+ 1 188.1434 -0.91
189.1387 C12H17N2+ 1 189.1386 0.24
190.1457 C12H18N2+ 1 190.1464 -4.01
190.1591 C13H20N+ 1 190.159 0.55
193.1697 C12H21N2+ 1 193.1699 -0.94
200.1429 C14H18N+ 1 200.1434 -2.51
204.1384 C13H18NO+ 1 204.1383 0.42
206.1541 C13H20NO+ 1 206.1539 0.55
218.154 C14H20NO+ 1 218.1539 0.45
220.1695 C14H22NO+ 1 220.1696 -0.54
229.1701 C15H21N2+ 1 229.1699 0.8
231.1856 C15H23N2+ 1 231.1856 0.26
247.1796 C15H23N2O+ 1 247.1805 -3.45
249.1962 C15H25N2O+ 1 249.1961 0.43
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
70.0651 23543 6
77.0386 11377.9 2
79.0543 23186.9 5
80.0495 75625.9 19
82.0653 17461.3 4
84.0808 68202.1 17
85.0648 29898 7
91.0543 55430.9 14
93.0698 16212 4
94.0652 62915.3 16
96.0808 300126.3 77
98.0965 371338.8 95
100.0757 12810.7 3
105.0699 57918.1 14
107.0855 21981.7 5
108.0808 42237.5 10
110.0964 29404.3 7
112.0757 186063.9 48
112.1122 10731.9 2
114.0913 1115251.4 288
117.07 7407.3 1
119.0856 13297.4 3
120.0808 19110.5 4
121.101 15848.7 4
122.0964 110794.5 28
124.0756 30834.2 7
124.1121 55953.2 14
131.0856 16643.3 4
133.1012 40782.9 10
134.0965 576437.5 148
135.1042 15008.7 3
136.1121 3865435.2 999
138.0913 29886.2 7
138.1276 39174.5 10
141.0696 7643.9 1
145.1012 18511.2 4
146.0969 14579.1 3
148.0757 38227.2 9
148.1121 220176.1 56
150.0916 41253 10
150.1278 731175.3 188
152.107 131137.3 33
152.1434 97596.2 25
159.1165 18682.3 4
162.0916 20183.2 5
162.128 33872.5 8
164.107 32273.5 8
164.1434 8193.4 2
166.1227 144536.9 37
169.1013 15250.1 3
173.1321 8664.8 2
174.1278 71850.3 18
176.1072 21421.7 5
176.1435 94283.2 24
178.1226 25936.7 6
183.117 9144.7 2
186.1283 14654.7 3
187.1122 12910.4 3
188.1432 28327.5 7
189.1387 148479.2 38
190.1457 9577.6 2
190.1591 26479.5 6
193.1697 19962.4 5
200.1429 28042.6 7
204.1384 321780.2 83
206.1541 67555.2 17
218.154 83202 21
220.1695 14737.3 3
229.1701 30885.9 7
231.1856 1486152.5 384
247.1796 9590.9 2
249.1962 3002555.8 775
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