ACCESSION: MSBNK-UFZ-WANA237711C9CFPH
RECORD_TITLE: Bupirimate; LC-ESI-ITFT; MS2; CE: 40%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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 10.823 min

MS$FOCUSED_ION: BASE_PEAK 317.1647
MS$FOCUSED_ION: PRECURSOR_M/Z 317.1642
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 69431152
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$SPLASH: splash10-066r-0972000000-4660e420fc03609f7039
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  97.0398 C4H5N2O+ 1 97.0396 1.28
  108.0113 C2H6NO2S+ 1 108.0114 -0.87
  110.0964 C7H12N+ 1 110.0964 -0.68
  137.1069 C8H13N2+ 2 137.1073 -3.17
  138.0662 C6H8N3O+ 1 138.0662 0.13
  138.0916 C8H12NO+ 1 138.0913 2.19
  139.0737 C6H9N3O+ 1 139.074 -1.96
  140.1068 C8H14NO+ 2 140.107 -1.56
  140.143 C9H18N+ 2 140.1434 -2.82
  148.0864 C8H10N3+ 1 148.0869 -3.58
  150.1025 C8H12N3+ 1 150.1026 -0.8
  151.1227 C9H15N2+ 2 151.123 -1.83
  153.0893 C7H11N3O+ 1 153.0897 -2.44
  165.0897 C8H11N3O+ 1 165.0897 0.24
  165.102 C9H13N2O+ 2 165.1022 -1.53
  165.1372 C2H21N4O2S+ 1 165.138 -4.93
  166.0974 C8H12N3O+ 1 166.0975 -0.77
  167.1051 C8H13N3O+ 1 167.1053 -1.13
  180.1131 C9H14N3O+ 1 180.1131 -0.05
  180.1494 C10H18N3+ 2 180.1495 -0.78
  181.121 C9H15N3O+ 1 181.121 0.04
  192.1494 C11H18N3+ 2 192.1495 -0.53
  193.1334 C11H17N2O+ 2 193.1335 -0.8
  194.1287 C10H16N3O+ 1 194.1288 -0.69
  208.1443 C11H18N3O+ 1 208.1444 -0.64
  209.1521 C11H19N3O+ 1 209.1523 -0.7
  210.1599 C11H20N3O+ 1 210.1601 -0.9
  224.1755 C12H22N3O+ 1 224.1757 -1.05
  237.2072 C13H25N4+ 1 237.2074 -0.54
  244.0747 C9H14N3O3S+ 1 244.075 -1.19
  254.0957 C11H16N3O2S+ 1 254.0958 -0.27
  272.1062 C11H18N3O3S+ 1 272.1063 -0.55
  317.1639 C13H25N4O3S+ 1 317.1642 -0.83
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  97.0398 34238.8 6
  108.0113 3572411 666
  110.0964 58415.6 10
  137.1069 49740.3 9
  138.0662 55674.7 10
  138.0916 35407.1 6
  139.0737 46863.6 8
  140.1068 314221 58
  140.143 37303 6
  148.0864 59601.2 11
  150.1025 1486610.5 277
  151.1227 167055.9 31
  153.0893 48101.2 8
  165.0897 48252.2 8
  165.102 163166.9 30
  165.1372 28869.8 5
  166.0974 5358464 999
  167.1051 690502.2 128
  180.1131 100717.7 18
  180.1494 413088.9 77
  181.121 96145.2 17
  192.1494 450885.9 84
  193.1334 351932.4 65
  194.1287 445171.4 82
  208.1443 2488211 463
  209.1521 728625.1 135
  210.1599 3881515.5 723
  224.1755 199420.7 37
  237.2072 2008362 374
  244.0747 85824.5 16
  254.0957 52354.8 9
  272.1062 2613238.2 487
  317.1639 4579096.5 853
//