MassBank Record: NA001553



 (+)-Sparteine; LC-ESI-ITFT; MS2; CE: 95%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NA001553
RECORD_TITLE: (+)-Sparteine; LC-ESI-ITFT; MS2; CE: 95%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 95 % (nominal) AC$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 0.538 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 235.2164 MS$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$SPLASH: splash10-0002-9030000000-c130c8abb25fcee3e50a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 70.0651 C4H8N+ 1 70.0651 -0.14 84.0808 C5H10N+ 1 84.0808 0.09 96.0808 C6H10N+ 1 96.0808 0.47 98.0964 C6H12N+ 1 98.0964 -0.18 110.0964 C7H12N+ 1 110.0964 -0.19 124.1121 C8H14N+ 1 124.1121 -0.1 134.0964 C9H12N+ 1 134.0964 -0.09 136.1121 C9H14N+ 1 136.1121 0.02 138.1275 C9H16N+ 1 138.1277 -1.32 148.1118 C10H14N+ 1 148.1121 -1.57 150.1277 C10H16N+ 1 150.1277 -0.04 152.1434 C10H18N+ 1 152.1434 0.03 162.1272 C11H16N+ 1 162.1277 -3.22 164.1431 C11H18N+ 1 164.1434 -1.61 190.1586 C13H20N+ 1 190.159 -2.02 233.2012 C15H25N2+ 1 233.2012 -0.14 235.2168 C15H27N2+ 1 235.2169 -0.41 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 70.0651 56362.4 19 84.0808 177172.8 60 96.0808 43506.7 14 98.0964 2906715 999 110.0964 21341.2 7 124.1121 17436.1 5 134.0964 41485.1 14 136.1121 12211.9 4 138.1275 10979.9 3 148.1118 7611.9 2 150.1277 70923 24 152.1434 63010.9 21 162.1272 3383.4 1 164.1431 10642.8 3 190.1586 10994.8 3 233.2012 252490 86 235.2168 896927.9 308 //

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