ACCESSION: MSBNK-UFZ-WANA237703B085PH
RECORD_TITLE: Bupirimate; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Bupirimate
CH$NAME: [5-butyl-2-(ethylamino)-6-methylpyrimidin-4-yl] N,N-dimethylsulfamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₂₄N₄O₃S
CH$EXACT_MASS: 316.156911628
CH$SMILES: CCCCC1=C(C)N=C(NCC)N=C1OS(=O)(=O)N(C)C
CH$IUPAC: InChI=1S/C13H24N4O3S/c1-6-8-9-11-10(3)15-13(14-7-2)16-12(11)20-21(18,19)17(4)5/h6-9H2,1-5H3,(H,14,15,16)
CH$LINK: CAS 58694-46-5
CH$LINK: CHEBI 81952
CH$LINK: KEGG C18776
CH$LINK: PUBCHEM CID:38884
CH$LINK: INCHIKEY DSKJPMWIHSOYEA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 35588
CH$LINK: COMPTOX DTXSID6041688

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.821 min

MS$FOCUSED_ION: BASE_PEAK 317.1648
MS$FOCUSED_ION: PRECURSOR_M/Z 317.1642
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 68308424
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 3.11.2

PK$SPLASH: splash10-014i-0009000000-4ed2a0f1763078ca8bc0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  209.152 C11H19N3O+ 1 209.1523 -1.47
  210.1599 C11H20N3O+ 1 210.1601 -0.8
  237.2074 C13H25N4+ 1 237.2074 0.23
  272.1059 C11H18N3O3S+ 1 272.1063 -1.43
  317.1639 C13H25N4O3S+ 1 317.1642 -1.01
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  209.152 55610.3 4
  210.1599 39986.7 2
  237.2074 128748 9
  272.1059 55526.3 4
  317.1639 13397560 999
//