ACCESSION: MSBNK-NaToxAq-NA001423
RECORD_TITLE: (+)-Sparteine; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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 0.556 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$SPLASH: splash10-000b-9050000000-36ded8fb120e49405dd3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0651 C4H8N+ 1 70.0651 -0.85
  79.0544 C6H7+ 1 79.0542 2.03
  84.0808 C5H10N+ 1 84.0808 0.02
  96.0807 C6H10N+ 1 96.0808 -0.43
  98.0964 C6H12N+ 1 98.0964 -0.37
  108.0808 C7H10N+ 1 108.0808 0.3
  110.0964 C7H12N+ 1 110.0964 0.11
  122.096 C8H12N+ 1 122.0964 -3.76
  124.1121 C8H14N+ 1 124.1121 0.06
  134.0964 C9H12N+ 1 134.0964 -0.04
  136.1121 C9H14N+ 1 136.1121 0.53
  138.1278 C9H16N+ 1 138.1277 0.19
  148.1123 C10H14N+ 1 148.1121 1.45
  150.1277 C10H16N+ 1 150.1277 0.03
  152.1434 C10H18N+ 1 152.1434 0.21
  164.1434 C11H18N+ 1 164.1434 -0.01
  190.1589 C13H20N+ 1 190.159 -0.73
  233.2012 C15H25N2+ 1 233.2012 0.01
  235.2168 C15H27N2+ 1 235.2169 -0.37
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  70.0651 23179.1 13
  79.0544 2946.8 1
  84.0808 102958.5 60
  96.0807 22590 13
  98.0964 1689732 999
  108.0808 3616.2 2
  110.0964 11900.5 7
  122.096 3390.6 2
  124.1121 10616 6
  134.0964 24607.2 14
  136.1121 6068.3 3
  138.1278 7289.1 4
  148.1123 3321 1
  150.1277 39382.5 23
  152.1434 43468.3 25
  164.1434 3214.4 1
  190.1589 8010.7 4
  233.2012 198988.3 117
  235.2168 865948.3 511
//