ACCESSION: MSBNK-Eawag-EQ419709
RECORD_TITLE: Pirimicarb-desamido; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+
DATE: 2019.12.03
AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], M. Stravs [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2019
PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 4197

CH$NAME: Pirimicarb-desamido
CH$NAME: 2-(dimethylamino)-5,6-dimethyl-1H-pyrimidin-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₁₃N₃O
CH$EXACT_MASS: 167.1059
CH$SMILES: CC1=C(N=C(N=C1C)N(C)C)O
CH$IUPAC: InChI=1S/C8H13N3O/c1-5-6(2)9-8(11(3)4)10-7(5)12/h1-4H3,(H,9,10,12)
CH$LINK: CAS 4314-34-5
CH$LINK: CHEBI 38546
CH$LINK: CHEMSPIDER 84165
CH$LINK: INCHIKEY MUEHLDAHWSCFAG-UHFFFAOYSA-N
CH$LINK: KEGG C10916
CH$LINK: PUBCHEM CID:135420611

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.434 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 168.1132
MS$FOCUSED_ION: PRECURSOR_M/Z 168.1131
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.1

PK$SPLASH: splash10-0ab9-9000000000-3f8e0a52598e709bf642
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 -0.16
  53.0386 C4H5+ 1 53.0386 0.98
  54.0339 C3H4N+ 1 54.0338 0.76
  55.0291 C2H3N2+ 1 55.0291 0.77
  56.0369 C2H4N2+ 1 56.0369 0.68
  57.0446 C2H5N2+ 1 57.0447 -1.4
  68.0495 C4H6N+ 1 68.0495 -0.04
  69.0084 C2HN2O+ 1 69.0083 0.43
  69.0573 C4H7N+ 1 69.0573 -0.72
  71.0604 C3H7N2+ 1 71.0604 0.31
  93.0447 C5H5N2+ 1 93.0447 0.06
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  53.0022 282115.1 22
  53.0386 576031.6 46
  54.0339 590692.1 47
  55.0291 11472711 931
  56.0369 6220710.5 505
  57.0446 281217.5 22
  68.0495 253819.8 20
  69.0084 2969120 241
  69.0573 212780.2 17
  71.0604 12305763 999
  93.0447 259293.6 21
//