ACCESSION: MSBNK-NaToxAq-NA002016
RECORD_TITLE: (+)-Lupanine; LC-ESI-ITFT; MS2; CE: 115%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 115 % (nominal)
AC$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 0.587 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 235.2166
MS$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$SPLASH: splash10-001j-9700000000-1e42385358ceefbf785a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0179 C3H3O+ 1 55.0178 0.24
55.0541 C4H7+ 1 55.0542 -2.76
56.0493 C3H6N+ 1 56.0495 -3.02
67.0542 C5H7+ 1 67.0542 -1.13
68.0494 C4H6N+ 1 68.0495 -1.2
69.0699 C5H9+ 1 69.0699 -0.04
70.0651 C4H8N+ 1 70.0651 -0.57
77.0385 C6H5+ 1 77.0386 -0.46
79.0541 C6H7+ 1 79.0542 -1.05
80.0494 C5H6N+ 1 80.0495 -0.5
81.0572 C5H7N+ 1 81.0573 -1.57
81.0698 C6H9+ 1 81.0699 -0.57
82.0651 C5H8N+ 1 82.0651 -0.3
84.0807 C5H10N+ 1 84.0808 -0.54
85.0647 C5H9O+ 1 85.0648 -0.85
86.0963 C5H12N+ 1 86.0964 -1.74
91.0542 C7H7+ 1 91.0542 -0.66
93.0572 C6H7N+ 1 93.0573 -1
93.0698 C7H9+ 1 93.0699 -0.54
94.0651 C6H8N+ 1 94.0651 -0.5
95.0726 C6H9N+ 1 95.073 -3.56
95.0855 C7H11+ 1 95.0855 -0.3
96.0807 C6H10N+ 1 96.0808 -0.74
98.06 C5H8NO+ 1 98.06 -0.15
98.0964 C6H12N+ 1 98.0964 -0.63
100.0756 C5H10NO+ 1 100.0757 -1.05
105.0698 C8H9+ 1 105.0699 -0.72
106.0653 C7H8N+ 1 106.0651 1.7
107.073 C7H9N+ 1 107.073 0.84
107.0855 C8H11+ 1 107.0855 -0.33
108.0807 C7H10N+ 1 108.0808 -0.92
109.0886 C7H11N+ 1 109.0886 -0.07
110.0599 C6H8NO+ 1 110.06 -1.3
110.0963 C7H12N+ 1 110.0964 -1.37
112.0756 C6H10NO+ 1 112.0757 -0.58
112.1122 C7H14N+ 1 112.1121 0.77
114.0913 C6H12NO+ 1 114.0913 -0.3
117.0696 C9H9+ 1 117.0699 -2.44
119.0854 C9H11+ 1 119.0855 -0.75
120.0807 C8H10N+ 1 120.0808 -0.28
121.0886 C8H11N+ 1 121.0886 0.28
122.0963 C8H12N+ 1 122.0964 -0.79
124.0758 C7H10NO+ 1 124.0757 0.62
124.112 C8H14N+ 1 124.1121 -0.49
131.0853 C10H11+ 1 131.0855 -2
132.0812 C9H10N+ 1 132.0808 3.23
134.0963 C9H12N+ 1 134.0964 -0.59
135.104 C9H13N+ 1 135.1043 -1.49
136.112 C9H14N+ 1 136.1121 -0.7
138.1275 C9H16N+ 1 138.1277 -1.82
148.1119 C10H14N+ 1 148.1121 -0.96
150.0911 C9H12NO+ 1 150.0913 -1.5
150.1276 C10H16N+ 1 150.1277 -0.54
152.1073 C9H14NO+ 1 152.107 1.92
152.1432 C10H18N+ 1 152.1434 -0.84
162.1277 C11H16N+ 1 162.1277 -0.12
174.1274 C12H16N+ 1 174.1277 -1.82
176.1431 C12H18N+ 1 176.1434 -1.63
190.1585 C13H20N+ 1 190.159 -2.51
247.1797 C15H23N2O+ 1 247.1805 -3.17
249.196 C15H25N2O+ 1 249.1961 -0.56
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
55.0179 3575.3 13
55.0541 7561.8 27
56.0493 6248 22
67.0542 66576.4 242
68.0494 11648.3 42
69.0699 7854.2 28
70.0651 165405.4 603
77.0385 15113.8 55
79.0541 64858.7 236
80.0494 77355.1 282
81.0572 9093.8 33
81.0698 41821.7 152
82.0651 55861.9 203
84.0807 273835.1 999
85.0647 35210.1 128
86.0963 6276.3 22
91.0542 61720.2 225
93.0572 8489.4 30
93.0698 42863.6 156
94.0651 55585.6 202
95.0726 8172.8 29
95.0855 19179.1 69
96.0807 85975.6 313
98.06 24163.2 88
98.0964 153837.1 561
100.0756 6922 25
105.0698 32731.3 119
106.0653 9310.5 33
107.073 13464 49
107.0855 10990.3 40
108.0807 63182 230
109.0886 16667.9 60
110.0599 5758.4 21
110.0963 41614 151
112.0756 119302.5 435
112.1122 7956.4 29
114.0913 37435.4 136
117.0696 6184.8 22
119.0854 8131.3 29
120.0807 25924.1 94
121.0886 8403.1 30
122.0963 65160.2 237
124.0758 7272.2 26
124.112 23972.6 87
131.0853 5808.9 21
132.0812 4225.9 15
134.0963 121796 444
135.104 16063.2 58
136.112 173765 633
138.1275 10378.2 37
148.1119 48117.3 175
150.0911 12732.4 46
150.1276 150703.6 549
152.1073 4930.4 17
152.1432 38084.4 138
162.1277 6306.3 23
174.1274 9435.4 34
176.1431 8616.9 31
190.1585 5188.8 18
247.1797 9753.6 35
249.196 98719.2 360
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