ACCESSION: MSBNK-LCSB-LU035502
RECORD_TITLE: Bupirimate; LC-ESI-QFT; MS2; CE: 30; 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 9048
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9045
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 25623678
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$SPLASH: splash10-014i-0789000000-59b0212ae5abab259c04
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  96.0444 C5H6NO+ 2 96.0444 0.16
  96.0809 C6H10N+ 2 96.0808 1.26
  97.0398 C4H5N2O+ 1 97.0396 1.24
  108.0114 C2H6NO2S+ 2 108.0114 0
  110.0967 C7H12N+ 2 110.0964 2.12
  112.112 C7H14N+ 2 112.1121 -0.36
  137.1075 C8H13N2+ 3 137.1073 1.18
  138.0662 C6H8N3O+ 2 138.0662 -0.27
  138.0914 C8H12NO+ 4 138.0913 0.35
  138.1029 C7H12N3+ 3 138.1026 2.21
  139.0739 C6H9N3O+ 2 139.074 -0.47
  140.0375 C3H10NO3S+ 3 140.0376 -0.36
  140.107 C8H14NO+ 4 140.107 0.17
  142.0974 C6H12N3O+ 2 142.0975 -0.4
  148.0869 C8H10N3+ 3 148.0869 -0.04
  150.1026 C8H12N3+ 3 150.1026 0.4
  151.123 C9H15N2+ 3 151.123 0.3
  152.0819 C7H10N3O+ 2 152.0818 0.49
  153.0895 C7H11N3O+ 2 153.0897 -1.39
  154.0976 C7H12N3O+ 2 154.0975 0.82
  164.1188 C3H20N2O3S+ 3 164.1189 -0.63
  165.0898 C8H11N3O+ 2 165.0897 1.04
  165.1024 C9H13N2O+ 2 165.1022 0.75
  166.0975 C8H12N3O+ 2 166.0975 0.22
  167.1053 C8H13N3O+ 2 167.1053 -0.22
  180.1132 C9H14N3O+ 2 180.1131 0.18
  180.1496 C10H18N3+ 3 180.1495 0.3
  181.121 C9H15N3O+ 2 181.121 0.03
  182.1287 C9H16N3O+ 2 182.1288 -0.54
  191.1179 C11H15N2O+ 2 191.1179 -0.19
  192.1496 C11H18N3+ 4 192.1495 0.2
  193.1337 C11H17N2O+ 2 193.1335 0.88
  194.1288 C10H16N3O+ 2 194.1288 0.13
  196.1321 C9H16N4O+ 2 196.1319 1.13
  208.1445 C11H18N3O+ 2 208.1444 0.32
  209.1523 C11H19N3O+ 2 209.1523 0.27
  210.1601 C11H20N3O+ 2 210.1601 -0.07
  224.1757 C12H22N3O+ 1 224.1757 -0.36
  228.08 C9H14N3O2S+ 3 228.0801 -0.43
  237.2074 C13H25N4+ 1 237.2074 -0.01
  253.2023 C13H25N4O+ 1 253.2023 0.12
  254.0956 C11H16N3O2S+ 2 254.0958 -0.8
  262.0854 C12H14N4OS+ 1 262.0883 -10.9
  272.1063 C11H18N3O3S+ 1 272.1063 -0.17
  317.1642 C13H25N4O3S+ 1 317.1642 0.06
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  96.0444 11823.7 1
  96.0809 11731.1 1
  97.0398 32111 3
  108.0114 1686993 189
  110.0967 22164.4 2
  112.112 52879.5 5
  137.1075 13493.7 1
  138.0662 21686.8 2
  138.0914 16264 1
  138.1029 9249.1 1
  139.0739 24160.3 2
  140.0375 15302.4 1
  140.107 95721.9 10
  142.0974 27139.8 3
  148.0869 43968.3 4
  150.1026 978750.4 110
  151.123 107442.9 12
  152.0819 14888.6 1
  153.0895 58530 6
  154.0976 28962.1 3
  164.1188 9226.5 1
  165.0898 18423 2
  165.1024 50396.8 5
  166.0975 2913541.2 328
  167.1053 349483.8 39
  180.1132 40797.5 4
  180.1496 189598.6 21
  181.121 73657.1 8
  182.1287 14108.7 1
  191.1179 10928.3 1
  192.1496 393549 44
  193.1337 153845.2 17
  194.1288 237708.6 26
  196.1321 48046.8 5
  208.1445 1345290.9 151
  209.1523 880799.6 99
  210.1601 1751857 197
  224.1757 89729.6 10
  228.08 13334.9 1
  237.2074 1784803.8 200
  253.2023 37419.8 4
  254.0956 39027.4 4
  262.0854 43300.9 4
  272.1063 2405555.2 270
  317.1642 8872810 999
//