MassBank Record: NA001168



 (+)-Sparteine; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NA001168
RECORD_TITLE: (+)-Sparteine; LC-ESI-ITFT; MS2; CE: 40%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) AC$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$FOCUSED_ION: BASE_PEAK 235.2167 MS$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$SPLASH: splash10-000j-8290000000-b31302e3dc86f02d2dae PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 70.0651 C4H8N+ 1 70.0651 -0.28 84.0809 C5H10N+ 1 84.0808 0.97 96.0809 C6H10N+ 1 96.0808 0.84 98.0964 C6H12N+ 1 98.0964 0.08 107.0855 C8H11+ 1 107.0855 0.04 108.081 C7H10N+ 1 108.0808 1.62 110.0965 C7H12N+ 1 110.0964 0.49 119.0861 C9H11+ 1 119.0855 4.5 122.0967 C8H12N+ 1 122.0964 2.54 124.1121 C8H14N+ 1 124.1121 0.29 134.0965 C9H12N+ 1 134.0964 0.32 136.1122 C9H14N+ 1 136.1121 0.57 138.1277 C9H16N+ 1 138.1277 0.13 145.1012 C11H13+ 1 145.1012 0.11 148.1118 C10H14N+ 1 148.1121 -1.89 150.1278 C10H16N+ 1 150.1277 0.38 152.1435 C10H18N+ 1 152.1434 0.86 154.159 C10H20N+ 1 154.159 0.14 162.1276 C11H16N+ 1 162.1277 -0.61 164.1435 C11H18N+ 1 164.1434 0.91 176.1429 C12H18N+ 1 176.1434 -2.57 190.1591 C13H20N+ 1 190.159 0.42 192.1748 C13H22N+ 1 192.1747 0.65 202.1594 C14H20N+ 1 202.159 2.04 204.1748 C14H22N+ 1 204.1747 0.67 233.2014 C15H25N2+ 1 233.2012 0.92 235.2169 C15H27N2+ 1 235.2169 0.19 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 70.0651 52915 9 84.0809 54229.6 9 96.0809 83822.8 14 98.0964 5374141 949 107.0855 8612.9 1 108.081 13792.7 2 110.0965 25355.1 4 119.0861 6432.7 1 122.0967 7851.4 1 124.1121 58069.5 10 134.0965 859356.3 151 136.1122 31823 5 138.1277 70515.3 12 145.1012 7885.5 1 148.1118 14918 2 150.1278 157151.7 27 152.1435 177436.6 31 154.159 6772.1 1 162.1276 14000.7 2 164.1435 71373.9 12 176.1429 9532.4 1 190.1591 143715.2 25 192.1748 19173.5 3 202.1594 21755.6 3 204.1748 34421.3 6 233.2014 12087.7 2 235.2169 5656531.5 999 //

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