MassBank Record: NA001551



 (+)-Sparteine; 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: NA001551
RECORD_TITLE: (+)-Sparteine; LC-ESI-ITFT; MS2; CE: 85%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 85 % (nominal) AC$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$SPLASH: splash10-000b-9070000000-4133af2340450644cff1 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 70.0651 C4H8N+ 1 70.0651 -0.25 84.0808 C5H10N+ 1 84.0808 0.09 96.0807 C6H10N+ 1 96.0808 -0.33 98.0964 C6H12N+ 1 98.0964 -0.18 110.0965 C7H12N+ 1 110.0964 0.36 124.112 C8H14N+ 1 124.1121 -0.29 134.0964 C9H12N+ 1 134.0964 -0.21 136.1117 C9H14N+ 1 136.1121 -2.56 150.1277 C10H16N+ 1 150.1277 0.06 152.1433 C10H18N+ 1 152.1434 -0.37 164.1441 C11H18N+ 1 164.1434 4.62 190.1585 C13H20N+ 1 190.159 -2.58 233.2012 C15H25N2+ 1 233.2012 -0.28 235.2167 C15H27N2+ 1 235.2169 -0.67 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 70.0651 38640 12 84.0808 116831.7 38 96.0807 38123.8 12 98.0964 3040436.5 999 110.0965 16331 5 124.112 11576.9 3 134.0964 61358.9 20 136.1117 8906.2 2 150.1277 44532.5 14 152.1433 63255 20 164.1441 10299.3 3 190.1585 15975.6 5 233.2012 527373.1 173 235.2167 2072744.5 681 //

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