MassBank Record: NA001917



 (+)-Sparteine; LC-ESI-ITFT; MS2; CE: 105%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NA001917
RECORD_TITLE: (+)-Sparteine; LC-ESI-ITFT; MS2; CE: 105%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 105 % (nominal) AC$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$FOCUSED_ION: BASE_PEAK 235.2166 MS$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$SPLASH: splash10-0002-9010000000-01f6f1c493557c607cb7 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0542 C4H7+ 1 55.0542 -1.37 67.0542 C5H7+ 1 67.0542 -0.56 70.0651 C4H8N+ 1 70.0651 -0.68 79.0542 C6H7+ 1 79.0542 -0.08 81.0698 C6H9+ 1 81.0699 -1.52 82.0651 C5H8N+ 1 82.0651 -0.58 84.0807 C5H10N+ 1 84.0808 -0.45 91.0542 C7H7+ 1 91.0542 -0.83 93.0698 C7H9+ 1 93.0699 -0.86 94.0647 C6H8N+ 1 94.0651 -4.96 95.0857 C7H11+ 1 95.0855 1.63 96.0808 C6H10N+ 1 96.0808 -0.03 98.0964 C6H12N+ 1 98.0964 -0.63 108.0805 C7H10N+ 1 108.0808 -2.89 110.0964 C7H12N+ 1 110.0964 -0.61 122.0962 C8H12N+ 1 122.0964 -1.6 124.1119 C8H14N+ 1 124.1121 -1.41 134.0963 C9H12N+ 1 134.0964 -0.59 135.1041 C9H13N+ 1 135.1043 -1.04 136.1117 C9H14N+ 1 136.1121 -2.83 138.1275 C9H16N+ 1 138.1277 -1.49 148.1124 C10H14N+ 1 148.1121 2.03 150.1276 C10H16N+ 1 150.1277 -0.74 152.1433 C10H18N+ 1 152.1434 -0.34 164.1432 C11H18N+ 1 164.1434 -0.95 190.1586 C13H20N+ 1 190.159 -2.19 233.2011 C15H25N2+ 1 233.2012 -0.5 235.2167 C15H27N2+ 1 235.2169 -0.83 PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 55.0542 9784.2 2 67.0542 16213.9 3 70.0651 119593.8 28 79.0542 17751.8 4 81.0698 16943.2 4 82.0651 10784.4 2 84.0807 348598.2 83 91.0542 12298.9 2 93.0698 13449 3 94.0647 7001.5 1 95.0857 12201.4 2 96.0808 64086.8 15 98.0964 4191610.8 999 108.0805 11797.4 2 110.0964 45090.5 10 122.0962 22161.3 5 124.1119 26336.9 6 134.0963 51570.6 12 135.1041 6898.6 1 136.1117 15928 3 138.1275 9370.8 2 148.1124 16038.1 3 150.1276 109480 26 152.1433 80237.7 19 164.1432 12438.9 2 190.1586 10197.2 2 233.2011 127610.7 30 235.2167 497187.7 118 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)