MassBank Record: NA001146



 (+)-Lupanine; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NA001146
RECORD_TITLE: (+)-Lupanine; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) AC$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 0.484 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$SPLASH: splash10-0002-0490000000-8de9bf4f066c55113c90 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 70.0651 C4H8N+ 1 70.0651 -0.38 80.0495 C5H6N+ 1 80.0495 -0.25 84.0808 C5H10N+ 1 84.0808 0.68 85.0649 C5H9O+ 1 85.0648 0.89 96.0808 C6H10N+ 1 96.0808 0 98.0964 C6H12N+ 1 98.0964 -0.2 110.0964 C7H12N+ 1 110.0964 -0.48 112.0756 C6H10NO+ 1 112.0757 -0.54 114.0913 C6H12NO+ 1 114.0913 -0.34 134.0965 C9H12N+ 1 134.0964 0.3 136.1121 C9H14N+ 1 136.1121 -0.03 138.1278 C9H16N+ 1 138.1277 0.42 148.1118 C10H14N+ 1 148.1121 -2.01 150.1277 C10H16N+ 1 150.1277 0.14 152.1432 C10H18N+ 1 152.1434 -1.39 166.1226 C10H16NO+ 1 166.1226 -0.51 204.1383 C13H18NO+ 1 204.1383 0.27 231.1855 C15H23N2+ 1 231.1856 -0.2 247.1809 C15H23N2O+ 1 247.1805 1.61 249.1962 C15H25N2O+ 1 249.1961 0.19 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 70.0651 27779.5 23 80.0495 6267 5 84.0808 11490.2 9 85.0649 14165.3 12 96.0808 11680 10 98.0964 39996.4 34 110.0964 3675.1 3 112.0756 7607.8 6 114.0913 150225.5 129 134.0965 20628.4 17 136.1121 301790.6 259 138.1278 2260.2 1 148.1118 2871.9 2 150.1277 38888.2 33 152.1432 4472 3 166.1226 2917 2 204.1383 4331.5 3 231.1855 9590.9 8 247.1809 27111.5 23 249.1962 1161089.8 999 //

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