ACCESSION: MSBNK-Eawag-EQ419702
RECORD_TITLE: Pirimicarb-desamido; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-014i-0900000000-41e5e0de5b18ca6142c2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.06 C3H7N2+ NA 71.0604 -5.7
  98.06 C5H8NO+ 1 98.06 -0.03
  123.0552 C6H7N2O+ 1 123.0553 -0.39
  150.1024 C8H12N3+ 1 150.1026 -1.09
  153.0893 C7H11N3O+ 1 153.0897 -2.6
  168.1131 C8H14N3O+ 1 168.1131 -0.2
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  71.06 1635183.8 6
  98.06 2919855 12
  123.0552 763787.1 3
  150.1024 902078.8 3
  153.0893 354833.8 1
  168.1131 240819440 999
//