MassBank Record: NA000365



 Lupanine; LC-ESI-ITFT; MS2; CE: 85%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NA000365
RECORD_TITLE: Lupanine; LC-ESI-ITFT; MS2; CE: 85%; 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 42

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 HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 85 % (nominal) AC$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 7.156 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$SPLASH: splash10-000b-2890000000-ffaeceb395ece826807c PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 70.0652 C4H8N+ 1 70.0651 0.86 80.0494 C5H6N+ 1 80.0495 -0.6 84.0808 C5H10N+ 1 84.0808 0.71 85.0649 C5H9O+ 1 85.0648 0.87 96.0805 C6H10N+ 1 96.0808 -3.19 98.0963 C6H12N+ 1 98.0964 -0.8 112.0757 C6H10NO+ 1 112.0757 0.05 114.0914 C6H12NO+ 1 114.0913 0.14 134.0962 C9H12N+ 1 134.0964 -1.36 136.1121 C9H14N+ 1 136.1121 0.33 150.1278 C10H16N+ 1 150.1277 0.2 247.1808 C15H23N2O+ 1 247.1805 1.06 249.1961 C15H25N2O+ 1 249.1961 -0.11 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 70.0652 5377.6 106 80.0494 1259.6 25 84.0808 2339.9 46 85.0649 2466.8 49 96.0805 1651.5 32 98.0963 3452 68 112.0757 3153.2 62 114.0914 15018.2 298 134.0962 3287.8 65 136.1121 25390.9 504 150.1278 4956.6 98 247.1808 3389.5 67 249.1961 50268.7 999 //

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