ACCESSION: MSBNK-NaToxAq-NA001551
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 HCD
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 0.538 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 235.2164
MS$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$SPLASH: splash10-000b-9070000000-4133af2340450644cff1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0651 C4H8N+ 1 70.0651 -0.25
  84.0808 C5H10N+ 1 84.0808 0.09
  96.0807 C6H10N+ 1 96.0808 -0.33
  98.0964 C6H12N+ 1 98.0964 -0.18
  110.0965 C7H12N+ 1 110.0964 0.36
  124.112 C8H14N+ 1 124.1121 -0.29
  134.0964 C9H12N+ 1 134.0964 -0.21
  136.1117 C9H14N+ 1 136.1121 -2.56
  150.1277 C10H16N+ 1 150.1277 0.06
  152.1433 C10H18N+ 1 152.1434 -0.37
  164.1441 C11H18N+ 1 164.1434 4.62
  190.1585 C13H20N+ 1 190.159 -2.58
  233.2012 C15H25N2+ 1 233.2012 -0.28
  235.2167 C15H27N2+ 1 235.2169 -0.67
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  70.0651 38640 12
  84.0808 116831.7 38
  96.0807 38123.8 12
  98.0964 3040436.5 999
  110.0965 16331 5
  124.112 11576.9 3
  134.0964 61358.9 20
  136.1117 8906.2 2
  150.1277 44532.5 14
  152.1433 63255 20
  164.1441 10299.3 3
  190.1585 15975.6 5
  233.2012 527373.1 173
  235.2167 2072744.5 681
//