MassBank Record: NA001142



 (+)-Lupanine; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NA001142
RECORD_TITLE: (+)-Lupanine; LC-ESI-ITFT; MS2; CE: 40%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) AC$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$SPLASH: splash10-0002-0090000000-5dc841d0c384f36efcc6 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 70.0651 C4H8N+ 1 70.0651 -0.81 85.065 C5H9O+ 1 85.0648 2.06 96.0808 C6H10N+ 1 96.0808 -0.24 98.0964 C6H12N+ 1 98.0964 0.03 114.0913 C6H12NO+ 1 114.0913 -0.54 134.0966 C9H12N+ 1 134.0964 1.21 136.112 C9H14N+ 1 136.1121 -0.36 231.1856 C15H23N2+ 1 231.1856 0.06 247.1811 C15H23N2O+ 1 247.1805 2.66 249.1961 C15H25N2O+ 1 249.1961 -0.24 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 70.0651 17252.6 5 85.065 8575.2 2 96.0808 8329.9 2 98.0964 21131.3 6 114.0913 86605.2 27 134.0966 22070.6 6 136.112 247384 77 231.1856 22665.5 7 247.1811 17715.6 5 249.1961 3203541.2 999 //

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