ACCESSION: MSBNK-UFZ-WANA237705070APH
RECORD_TITLE: Bupirimate; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-014i-0139000000-f02001610b524ac302a9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  150.1024 C8H12N3+ 1 150.1026 -1.24
  151.1231 C9H15N2+ 3 151.123 0.55
  166.0974 C8H12N3O+ 1 166.0975 -0.64
  167.105 C8H13N3O+ 1 167.1053 -1.81
  180.1491 C10H18N3+ 1 180.1495 -2.47
  192.1494 C11H18N3+ 2 192.1495 -0.56
  193.1332 C3H21N4O3S+ 2 193.1329 1.43
  194.1283 C10H16N3O+ 1 194.1288 -2.46
  208.1443 C11H18N3O+ 1 208.1444 -0.83
  209.1522 C11H19N3O+ 1 209.1523 -0.52
  210.1599 C11H20N3O+ 1 210.1601 -1.09
  237.2071 C13H25N4+ 1 237.2074 -1.25
  253.2024 C13H25N4O+ 1 253.2023 0.62
  272.106 C11H18N3O3S+ 1 272.1063 -1.21
  317.1638 C13H25N4O3S+ 1 317.1642 -1.21
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  150.1024 293533.7 43
  151.1231 29292.2 4
  166.0974 796602.6 118
  167.105 77011.4 11
  180.1491 40417.5 6
  192.1494 137235.1 20
  193.1332 47797.2 7
  194.1283 50139.4 7
  208.1443 297115.1 44
  209.1522 367384.3 54
  210.1599 598676.8 89
  237.2071 676577 100
  253.2024 25810.1 3
  272.106 701414.6 104
  317.1638 6698647 999
//