MassBank Record: NA002037



 (+)-Sparteine; LC-ESI-ITFT; MS2; CE: 125%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NA002037
RECORD_TITLE: (+)-Sparteine; LC-ESI-ITFT; MS2; CE: 125%; 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 HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 125 % (nominal) AC$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$SPLASH: splash10-0002-9000000000-4dd4c0e1cefe478b1be6 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0541 C4H7+ 1 55.0542 -2.13 67.0542 C5H7+ 1 67.0542 -0.67 70.0651 C4H8N+ 1 70.0651 -0.68 79.0542 C6H7+ 1 79.0542 -0.66 81.0698 C6H9+ 1 81.0699 -1.52 82.0651 C5H8N+ 1 82.0651 -0.67 84.0807 C5H10N+ 1 84.0808 -0.54 91.0541 C7H7+ 1 91.0542 -1.75 93.0698 C7H9+ 1 93.0699 -0.86 94.0652 C6H8N+ 1 94.0651 1.12 95.0854 C7H11+ 1 95.0855 -1.02 96.0808 C6H10N+ 1 96.0808 -0.26 98.0964 C6H12N+ 1 98.0964 -0.55 105.0703 C8H9+ 1 105.0699 3.78 108.0808 C7H10N+ 1 108.0808 0.42 110.0963 C7H12N+ 1 110.0964 -0.75 122.0964 C8H12N+ 1 122.0964 -0.41 124.1122 C8H14N+ 1 124.1121 0.8 134.0964 C9H12N+ 1 134.0964 0.1 135.1039 C9H13N+ 1 135.1043 -2.51 136.1122 C9H14N+ 1 136.1121 0.87 148.1118 C10H14N+ 1 148.1121 -1.58 150.1277 C10H16N+ 1 150.1277 -0.44 152.1433 C10H18N+ 1 152.1434 -0.44 233.2008 C15H25N2+ 1 233.2012 -1.94 235.2166 C15H27N2+ 1 235.2169 -1.28 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 55.0541 11048.4 2 67.0542 34047.9 9 70.0651 275845.3 73 79.0542 25640.4 6 81.0698 23403.3 6 82.0651 35070.5 9 84.0807 437364.1 117 91.0541 20373.7 5 93.0698 15258.5 4 94.0652 18475.6 4 95.0854 8767.5 2 96.0808 81965.9 21 98.0964 3728027.8 999 105.0703 11161.6 2 108.0808 22738.9 6 110.0963 41910.7 11 122.0964 37729.8 10 124.1122 13704.8 3 134.0964 51436.8 13 135.1039 8360 2 136.1122 19402.7 5 148.1118 31351.6 8 150.1277 87314.7 23 152.1433 35105.9 9 233.2008 20946.7 5 235.2166 90646.4 24 //

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