ACCESSION: MSBNK-NaToxAq-NA001398
RECORD_TITLE: (+)-Lupanine; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0002-4950000000-a8de0f100443e97406a5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0542 C5H7+ 1 67.0542 -1.05
70.0651 C4H8N+ 1 70.0651 -0.74
79.0543 C6H7+ 1 79.0542 0.77
80.0495 C5H6N+ 1 80.0495 -0.1
81.0697 C6H9+ 1 81.0699 -1.58
82.0651 C5H8N+ 1 82.0651 -0.92
84.0807 C5H10N+ 1 84.0808 -0.35
85.0648 C5H9O+ 1 85.0648 -0.05
91.0542 C7H7+ 1 91.0542 -0.73
93.0699 C7H9+ 1 93.0699 -0.09
94.0651 C6H8N+ 1 94.0651 0.18
95.0855 C7H11+ 1 95.0855 -0.28
96.0807 C6H10N+ 1 96.0808 -0.43
98.06 C5H8NO+ 1 98.06 -0.44
98.0964 C6H12N+ 1 98.0964 -0.45
100.0756 C5H10NO+ 1 100.0757 -0.5
105.0698 C8H9+ 1 105.0699 -0.76
107.0854 C8H11+ 1 107.0855 -1.37
108.0807 C7H10N+ 1 108.0808 -0.33
109.0884 C7H11N+ 1 109.0886 -2.21
110.0599 C6H8NO+ 1 110.06 -1.61
110.0964 C7H12N+ 1 110.0964 0.04
112.0756 C6H10NO+ 1 112.0757 -0.54
112.112 C7H14N+ 1 112.1121 -0.48
114.0913 C6H12NO+ 1 114.0913 -0.45
119.0853 C9H11+ 1 119.0855 -1.53
120.0809 C8H10N+ 1 120.0808 1.38
122.0964 C8H12N+ 1 122.0964 -0.26
124.0755 C7H10NO+ 1 124.0757 -1.35
124.112 C8H14N+ 1 124.1121 -0.49
131.0851 C10H11+ 1 131.0855 -3.58
133.1013 C10H13+ 1 133.1012 0.83
134.0964 C9H12N+ 1 134.0964 -0.16
135.1042 C9H13N+ 1 135.1043 -0.16
136.112 C9H14N+ 1 136.1121 -0.37
138.0914 C8H12NO+ 1 138.0913 0.36
138.1278 C9H16N+ 1 138.1277 0.3
148.1121 C10H14N+ 1 148.1121 0.42
150.0913 C9H12NO+ 1 150.0913 -0.12
150.1277 C10H16N+ 1 150.1277 0.03
152.1066 C9H14NO+ 1 152.107 -2.34
152.1432 C10H18N+ 1 152.1434 -0.89
162.1276 C11H16N+ 1 162.1277 -0.57
164.1067 C10H14NO+ 1 164.107 -1.54
166.1227 C10H16NO+ 1 166.1226 0.66
174.1275 C12H16N+ 1 174.1277 -1.2
176.1074 C11H14NO+ 1 176.107 2.07
176.1434 C12H18N+ 1 176.1434 0.03
189.1383 C12H17N2+ 1 189.1386 -1.68
190.1585 C13H20N+ 1 190.159 -2.82
204.1381 C13H18NO+ 1 204.1383 -0.99
218.1548 C14H20NO+ 1 218.1539 4.09
231.1854 C15H23N2+ 1 231.1856 -0.58
247.1805 C15H23N2O+ 1 247.1805 0.19
249.1961 C15H25N2O+ 1 249.1961 -0.36
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
67.0542 11933.1 32
70.0651 64285.9 174
79.0543 9935 26
80.0495 26782 72
81.0697 8165.9 22
82.0651 12910.2 35
84.0807 73890.5 200
85.0648 29942.7 81
91.0542 12756.7 34
93.0699 12005.7 32
94.0651 12503.2 33
95.0855 6578.1 17
96.0807 29665.9 80
98.06 11265.3 30
98.0964 62347.2 169
100.0756 4025.5 10
105.0698 9307.8 25
107.0854 6595.6 17
108.0807 15993.7 43
109.0884 5871.6 15
110.0599 4170.2 11
110.0964 11833.1 32
112.0756 56155.4 152
112.112 4932.9 13
114.0913 90526.6 245
119.0853 3531.4 9
120.0809 3377 9
122.0964 15464.9 41
124.0755 4094.1 11
124.112 11919 32
131.0851 2012.9 5
133.1013 5178.3 14
134.0964 37451.7 101
135.1042 4012.3 10
136.112 185171.9 502
138.0914 2398.9 6
138.1278 7221.6 19
148.1121 18390.9 49
150.0913 7878.8 21
150.1277 125043.9 339
152.1066 7829.6 21
152.1432 20531.8 55
162.1276 3045.9 8
164.1067 3553.1 9
166.1227 2206.4 5
174.1275 4001.2 10
176.1074 2820 7
176.1434 4650.7 12
189.1383 4282.5 11
190.1585 2956.9 8
204.1381 6655.2 18
218.1548 2726.9 7
231.1854 5012.8 13
247.1805 20409.9 55
249.1961 368386 999
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