ACCESSION: MSBNK-Athens_Univ-AU258501
RECORD_TITLE: Bupirimate; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2019.05.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2585

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$EXACT_MASS: 316.1569116
CH$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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.545 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 317.1653
MS$FOCUSED_ION: PRECURSOR_M/Z 317.1642
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-014i-0009000000-372bc18f3c422f866ba8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  166.096 C8H12N3O+ 2 166.0975 -8.85
  187.0574 C12H11S+ 3 187.0576 -1.16
  209.1515 C11H19N3O+ 3 209.1523 -3.66
  210.1586 C11H20N3O+ 3 210.1601 -6.94
  237.207 C13H25N4+ 1 237.2074 -1.66
  272.1057 C11H18N3O3S+ 1 272.1063 -2.26
  317.1654 C13H25N4O3S+ 1 317.1642 3.83
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  166.096 13240 5
  187.0574 19528 7
  209.1515 17260 6
  210.1586 13568 5
  237.207 18420 7
  272.1057 15224 6
  317.1654 2516316 999
//