ACCESSION: MSBNK-LCSB-LU035501
RECORD_TITLE: Bupirimate; LC-ESI-QFT; MS2; CE: 15; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 355
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9085
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9084
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

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$EXACT_MASS: 316.1569
CH$SMILES: CCCCC1=C(OS(=O)(=O)N(C)C)N=C(NCC)N=C1C
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

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.276 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 317.1642
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 30046232.75
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 2.99.2

PK$SPLASH: splash10-014i-0009000000-2b0ceaafa601a1b4ef0a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  108.0122 C2H6NO2S+ 1 108.0114 7.41
  150.1021 C8H12N3+ 3 150.1026 -2.85
  166.097 C8H12N3O+ 2 166.0975 -2.99
  192.1492 C11H18N3+ 4 192.1495 -1.71
  208.1436 C11H18N3O+ 2 208.1444 -4.01
  209.1522 C11H19N3O+ 2 209.1523 -0.32
  210.1598 C11H20N3O+ 2 210.1601 -1.52
  237.2071 C13H25N4+ 1 237.2074 -1.04
  272.106 C11H18N3O3S+ 1 272.1063 -1.06
  317.1639 C13H25N4O3S+ 1 317.1642 -0.99
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  108.0122 77888.7 3
  150.1021 32050.4 1
  166.097 57926.7 2
  192.1492 33741.5 1
  208.1436 31357.1 1
  209.1522 111512.1 4
  210.1598 78952.9 3
  237.2071 238090.6 10
  272.106 129550.5 5
  317.1639 22994162 999
//