MassBank Record: NA001422



 (+)-Sparteine; LC-ESI-ITFT; MS2; CE: 65%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NA001422
RECORD_TITLE: (+)-Sparteine; LC-ESI-ITFT; MS2; CE: 65%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 65 % (nominal) AC$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$SPLASH: splash10-0002-9200000000-f12141d61bf51cd4ce3a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 70.0651 C4H8N+ 1 70.0651 -0.96 79.0543 C6H7+ 1 79.0542 0.67 84.0807 C5H10N+ 1 84.0808 -0.53 96.0808 C6H10N+ 1 96.0808 -0.19 98.0964 C6H12N+ 1 98.0964 -0.68 108.0807 C7H10N+ 1 108.0808 -0.9 110.0961 C7H12N+ 1 110.0964 -2.66 124.1119 C8H14N+ 1 124.1121 -1.35 131.0861 C10H11+ 1 131.0855 4.34 134.0964 C9H12N+ 1 134.0964 -0.5 136.112 C9H14N+ 1 136.1121 -0.48 138.1277 C9H16N+ 1 138.1277 -0.14 145.1009 C11H13+ 1 145.1012 -2.11 148.1121 C10H14N+ 1 148.1121 0.01 150.1277 C10H16N+ 1 150.1277 -0.08 152.1433 C10H18N+ 1 152.1434 -0.29 162.1277 C11H16N+ 1 162.1277 -0.01 164.1435 C11H18N+ 1 164.1434 0.45 190.1589 C13H20N+ 1 190.159 -0.73 192.1746 C13H22N+ 1 192.1747 -0.19 202.1592 C14H20N+ 1 202.159 0.86 204.1742 C14H22N+ 1 204.1747 -2.3 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 70.0651 26231 8 79.0543 4655.4 1 84.0807 28555.1 9 96.0808 43366.1 14 98.0964 3025919.8 999 108.0807 9988.2 3 110.0961 12354.6 4 124.1119 28339.4 9 131.0861 4400.8 1 134.0964 522098.8 172 136.112 15019.9 4 138.1277 39069.6 12 145.1009 5612.2 1 148.1121 10001.5 3 150.1277 76518.8 25 152.1433 103721.5 34 162.1277 6792 2 164.1435 35687.8 11 190.1589 81004.7 26 192.1746 8883.1 2 202.1592 12685.5 4 204.1742 16692 5 //

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