ACCESSION: MSBNK-NaToxAq-NA001394
RECORD_TITLE: (+)-Lupanine; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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$SPLASH: splash10-000b-1970000000-1c3a597e97ebb7efb6f3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0541 C5H7+ 1 67.0542 -1.85
70.0651 C4H8N+ 1 70.0651 -0.52
80.0495 C5H6N+ 1 80.0495 0.38
84.0807 C5H10N+ 1 84.0808 -0.62
85.0648 C5H9O+ 1 85.0648 -0.41
96.0807 C6H10N+ 1 96.0808 -0.43
98.0604 C5H8NO+ 1 98.06 3.53
98.0964 C6H12N+ 1 98.0964 -0.06
110.0965 C7H12N+ 1 110.0964 0.39
112.0757 C6H10NO+ 1 112.0757 0.14
114.0913 C6H12NO+ 1 114.0913 -0.51
122.0963 C8H12N+ 1 122.0964 -0.94
134.0964 C9H12N+ 1 134.0964 -0.04
136.1121 C9H14N+ 1 136.1121 -0.14
138.1278 C9H16N+ 1 138.1277 0.63
148.1119 C10H14N+ 1 148.1121 -1.12
150.1277 C10H16N+ 1 150.1277 0.03
152.1067 C9H14NO+ 1 152.107 -1.84
152.1432 C10H18N+ 1 152.1434 -1.19
166.1229 C10H16NO+ 1 166.1226 1.85
204.1391 C13H18NO+ 1 204.1383 4.09
231.1855 C15H23N2+ 1 231.1856 -0.12
247.1806 C15H23N2O+ 1 247.1805 0.44
249.1961 C15H25N2O+ 1 249.1961 -0.18
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
67.0541 9760.3 6
70.0651 115349.2 71
80.0495 19684 12
84.0807 50701.7 31
85.0648 87650.2 54
96.0807 47376.7 29
98.0604 7623.9 4
98.0964 143378.1 88
110.0965 12190.8 7
112.0757 27461.8 17
114.0913 616623 382
122.0963 7390.3 4
134.0964 103512.9 64
136.1121 1265530.2 784
138.1278 10313.4 6
148.1119 12680.8 7
150.1277 124639.9 77
152.1067 8046.3 4
152.1432 11554 7
166.1229 13898.9 8
204.1391 7577.2 4
231.1855 30083.3 18
247.1806 101580.7 62
249.1961 1611256.8 999
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