MassBank Record: NA001290



 (+)-Sparteine; LC-ESI-ITFT; MS2; CE: 55%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NA001290
RECORD_TITLE: (+)-Sparteine; LC-ESI-ITFT; MS2; CE: 55%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 % (nominal) AC$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 0.556 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$SPLASH: splash10-0002-9210000000-f48b4d242daaf31571a5 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 70.0651 C4H8N+ 1 70.0651 -0.3 79.0543 C6H7+ 1 79.0542 0.39 84.0808 C5H10N+ 1 84.0808 0.29 96.0808 C6H10N+ 1 96.0808 0.76 98.0964 C6H12N+ 1 98.0964 -0.14 108.0809 C7H10N+ 1 108.0808 1.43 110.0963 C7H12N+ 1 110.0964 -0.72 122.0962 C8H12N+ 1 122.0964 -1.63 124.1121 C8H14N+ 1 124.1121 0.06 131.0857 C10H11+ 1 131.0855 1.43 134.0965 C9H12N+ 1 134.0964 0.18 136.1122 C9H14N+ 1 136.1121 1.2 138.1278 C9H16N+ 1 138.1277 0.19 145.1012 C11H13+ 1 145.1012 -0.11 148.1121 C10H14N+ 1 148.1121 0.32 150.1278 C10H16N+ 1 150.1277 0.23 152.1434 C10H18N+ 1 152.1434 0.41 162.128 C11H16N+ 1 162.1277 1.97 164.1435 C11H18N+ 1 164.1434 0.64 190.159 C13H20N+ 1 190.159 -0.01 192.1748 C13H22N+ 1 192.1747 0.53 202.159 C14H20N+ 1 202.159 -0.27 204.1745 C14H22N+ 1 204.1747 -1.03 235.217 C15H27N2+ 1 235.2169 0.34 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 70.0651 28479.1 9 79.0543 3273.7 1 84.0808 25701.6 8 96.0808 48727.6 16 98.0964 2872605.5 999 108.0809 9215.6 3 110.0963 14529.7 5 122.0962 5249.3 1 124.1121 31733.1 11 131.0857 4310 1 134.0965 503828.6 175 136.1122 16083.5 5 138.1278 42150 14 145.1012 8537 2 148.1121 11895.5 4 150.1278 85131.4 29 152.1434 94467.4 32 162.128 8102.2 2 164.1435 41811.3 14 190.159 80240.6 27 192.1748 7212 2 202.159 13514.3 4 204.1745 17349.3 6 235.217 313463 109 //

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