ACCESSION: MSBNK-NaToxAq-NA001682
RECORD_TITLE: (+)-Sparteine; LC-ESI-ITFT; MS2; CE: 85%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 85 % (nominal)
AC$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 0.549 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 235.2165
MS$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$SPLASH: splash10-0002-9200000000-b9467e406088ba26e153
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0651 C4H8N+ 1 70.0651 0.11
  84.0808 C5H10N+ 1 84.0808 0.3
  96.0809 C6H10N+ 1 96.0808 1.26
  98.0964 C6H12N+ 1 98.0964 0.24
  108.0809 C7H10N+ 1 108.0808 1.16
  110.0963 C7H12N+ 1 110.0964 -0.71
  122.096 C8H12N+ 1 122.0964 -3.1
  124.1121 C8H14N+ 1 124.1121 0.09
  134.0965 C9H12N+ 1 134.0964 0.47
  136.112 C9H14N+ 1 136.1121 -0.77
  138.1277 C9H16N+ 1 138.1277 0.01
  148.1121 C10H14N+ 1 148.1121 -0.06
  150.1278 C10H16N+ 1 150.1277 0.66
  152.1435 C10H18N+ 1 152.1434 0.64
  164.1434 C11H18N+ 1 164.1434 0.15
  190.159 C13H20N+ 1 190.159 0.05
  202.1593 C14H20N+ 1 202.159 1.32
  204.1744 C14H22N+ 1 204.1747 -1.4
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  70.0651 28717.7 9
  84.0808 26430.6 8
  96.0809 49391.9 15
  98.0964 3184775.8 999
  108.0809 10788.2 3
  110.0963 10406 3
  122.096 6985.6 2
  124.1121 26739.1 8
  134.0965 617446.3 193
  136.112 18702.3 5
  138.1277 34404.6 10
  148.1121 9216.6 2
  150.1278 81565.7 25
  152.1435 91610.5 28
  164.1434 37188 11
  190.159 81235.5 25
  202.1593 12213.8 3
  204.1744 18207.4 5
//