MassBank Record: NA001920



 (+)-Sparteine; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NA001920
RECORD_TITLE: (+)-Sparteine; LC-ESI-ITFT; MS2; CE: 90%; 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 3

CH$NAME: (+)-Sparteine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C15H26N2 CH$EXACT_MASS: 234.2096 CH$SMILES: C1CCN2C[C@H]3C[C@@H]([C@H]2C1)CN4[C@H]3CCCC4 CH$IUPAC: InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12-,13-,14-,15+/m1/s1 CH$LINK: INCHIKEY SLRCCWJSBJZJBV-TUVASFSCSA-N CH$LINK: PUBCHEM CID:7014
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) AC$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 0.540 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 235.2166 MS$FOCUSED_ION: PRECURSOR_M/Z 235.2169 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$SPLASH: splash10-0002-9200000000-95dec37e7b1991fa24cb PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 70.065 C4H8N+ 1 70.0651 -1.11 84.0806 C5H10N+ 1 84.0808 -1.54 96.0808 C6H10N+ 1 96.0808 -0.11 98.0964 C6H12N+ 1 98.0964 -0.63 108.0808 C7H10N+ 1 108.0808 0.28 110.0963 C7H12N+ 1 110.0964 -1.37 124.112 C8H14N+ 1 124.1121 -0.8 134.0963 C9H12N+ 1 134.0964 -0.7 136.112 C9H14N+ 1 136.1121 -0.37 138.1276 C9H16N+ 1 138.1277 -0.72 150.1277 C10H16N+ 1 150.1277 -0.44 152.1433 C10H18N+ 1 152.1434 -0.74 164.1432 C11H18N+ 1 164.1434 -0.95 190.1589 C13H20N+ 1 190.159 -0.83 202.1589 C14H20N+ 1 202.159 -0.82 204.1745 C14H22N+ 1 204.1747 -0.89 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 70.065 29619.2 8 84.0806 20420.2 5 96.0808 54591.6 15 98.0964 3586335.2 999 108.0808 13407.1 3 110.0963 8713.8 2 124.112 23719 6 134.0963 664023.1 184 136.112 14258.9 3 138.1276 23667.3 6 150.1277 74631.1 20 152.1433 89395.3 24 164.1432 29393.9 8 190.1589 71779.7 19 202.1589 12575.5 3 204.1745 19806.9 5 //

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