MassBank Record: NA001519



 (+)-Lupanine; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NA001519
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$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm AC$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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