MassBank Record: NA000307



 Lupanine; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NA000307
RECORD_TITLE: Lupanine; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+
DATE: 2019.02.28
AUTHORS: , Tobias Schulze, Jawameer Hama, Hubert Schupke, 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 27

CH$NAME: Lupanine CH$NAME: 11-Isolupanine CH$NAME: 7,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadecan-6-one CH$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$LINK: CAS 486-87-3 CH$LINK: PUBCHEM CID:119201 CH$LINK: INCHIKEY JYIJIIVLEOETIQ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 106488
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 CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Synergi Polar RP, 2.5 um 100x3.0 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5/0 at 0 min, 95/5/0 at 2 min, 5/95/0 at 8 min, 5/80/15 at 12 min, 5/25/70 at 19 min, 3/2/95 at 19.5 min, 3/2/95 at 22 min, 95/5/0 at 23 min, 95/5/0 at 28 min AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 7.188 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 236.0738 MS$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 2.11.0
PK$SPLASH: splash10-000j-4920000000-3113da97a1bb972c3600 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 96.0805 C6H10N+ 1 96.0808 -3.16 98.0964 C6H12N+ 1 98.0964 0.14 114.0914 C6H12NO+ 1 114.0913 0.87 136.112 C9H14N+ 1 136.1121 -0.32 166.1221 C10H16NO+ 1 166.1226 -3.36 231.1853 C15H23N2+ 1 231.1856 -1.36 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 96.0805 1820.5 156 98.0964 5446.5 469 114.0914 2626.1 226 136.112 11594.5 999 166.1221 1017.9 87 231.1853 4285.4 369 //

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