ACCESSION: MSBNK-NaToxAq-NA002034
RECORD_TITLE: (+)-Sparteine; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$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$SPLASH: splash10-0002-9200000000-28e9d7d4448801f307cd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0651 C4H8N+ 1 70.0651 -0.46
  84.0808 C5H10N+ 1 84.0808 -0.17
  96.0808 C6H10N+ 1 96.0808 0.13
  98.0964 C6H12N+ 1 98.0964 -0.4
  108.0807 C7H10N+ 1 108.0808 -1.06
  110.0965 C7H12N+ 1 110.0964 0.36
  124.112 C8H14N+ 1 124.1121 -0.31
  134.0964 C9H12N+ 1 134.0964 -0.36
  136.112 C9H14N+ 1 136.1121 -0.7
  138.1276 C9H16N+ 1 138.1277 -0.83
  148.1125 C10H14N+ 1 148.1121 3.16
  150.1277 C10H16N+ 1 150.1277 -0.24
  152.1433 C10H18N+ 1 152.1434 -0.24
  164.1433 C11H18N+ 1 164.1434 -0.2
  190.1589 C13H20N+ 1 190.159 -0.51
  202.1595 C14H20N+ 1 202.159 2.2
  204.1746 C14H22N+ 1 204.1747 -0.44
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  70.0651 38611.4 8
  84.0808 29283.6 6
  96.0808 64449.3 14
  98.0964 4459621.5 999
  108.0807 10885.8 2
  110.0965 13878.6 3
  124.112 38505.5 8
  134.0964 811970.9 181
  136.112 19445.3 4
  138.1276 46090.8 10
  148.1125 11577.4 2
  150.1277 105227.6 23
  152.1433 121163.5 27
  164.1433 46933.6 10
  190.1589 101481.5 22
  202.1595 11251.5 2
  204.1746 21255.8 4
//