MassBank Record: NA001918



 (+)-Sparteine; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NA001918
RECORD_TITLE: (+)-Sparteine; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) AC$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$SPLASH: splash10-0002-9200000000-28e9d7d4448801f307cd PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 70.0651 C4H8N+ 1 70.0651 -0.46 84.0808 C5H10N+ 1 84.0808 -0.17 96.0808 C6H10N+ 1 96.0808 0.13 98.0964 C6H12N+ 1 98.0964 -0.4 108.0807 C7H10N+ 1 108.0808 -1.06 110.0965 C7H12N+ 1 110.0964 0.36 124.112 C8H14N+ 1 124.1121 -0.31 134.0964 C9H12N+ 1 134.0964 -0.36 136.112 C9H14N+ 1 136.1121 -0.7 138.1276 C9H16N+ 1 138.1277 -0.83 148.1125 C10H14N+ 1 148.1121 3.16 150.1277 C10H16N+ 1 150.1277 -0.24 152.1433 C10H18N+ 1 152.1434 -0.24 164.1433 C11H18N+ 1 164.1434 -0.2 190.1589 C13H20N+ 1 190.159 -0.51 202.1595 C14H20N+ 1 202.159 2.2 204.1746 C14H22N+ 1 204.1747 -0.44 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 70.0651 38611.4 8 84.0808 29283.6 6 96.0808 64449.3 14 98.0964 4459621.5 999 108.0807 10885.8 2 110.0965 13878.6 3 124.112 38505.5 8 134.0964 811970.9 181 136.112 19445.3 4 138.1276 46090.8 10 148.1125 11577.4 2 150.1277 105227.6 23 152.1433 121163.5 27 164.1433 46933.6 10 190.1589 101481.5 22 202.1595 11251.5 2 204.1746 21255.8 4 //

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