ACCESSION: MSBNK-Eawag-EQ419706
RECORD_TITLE: Pirimicarb-desamido; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-00di-9100000000-884313f2e9ba14c9c05f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.83
  54.0337 C3H4N+ 1 54.0338 -1.92
  55.0291 C2H3N2+ 1 55.0291 1.33
  55.0542 C4H7+ 1 55.0542 0.26
  56.037 C2H4N2+ 1 56.0369 0.95
  56.0494 C3H6N+ 1 56.0495 -0.8
  68.0495 C4H6N+ 1 68.0495 0.19
  69.0084 C2HN2O+ 1 69.0083 0.32
  69.0574 C4H7N+ 1 69.0573 0.94
  70.0651 C4H8N+ 1 70.0651 0.1
  71.0604 C3H7N2+ 1 71.0604 -0.01
  94.0524 C5H6N2+ 1 94.0525 -1.86
  95.0605 C5H7N2+ 1 95.0604 1
  98.0601 C5H8NO+ 1 98.06 0.21
  109.0761 C6H9N2+ 1 109.076 0.24
  110.06 C6H8NO+ 1 110.06 -0.71
  123.0553 C6H7N2O+ 1 123.0553 0.04
  124.0631 C6H8N2O+ 1 124.0631 0.2
  125.0712 C6H9N2O+ 1 125.0709 1.82
  153.0897 C7H11N3O+ 1 153.0897 -0.01
  166.098 C8H12N3O+ 1 166.0975 2.87
  168.1131 C8H14N3O+ 1 168.1131 -0.1
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  53.0386 529954.1 7
  54.0337 233459.1 3
  55.0291 1632947.6 24
  55.0542 3082419.2 45
  56.037 1175126.9 17
  56.0494 149968.3 2
  68.0495 2944386 43
  69.0084 6239007 93
  69.0574 509160.2 7
  70.0651 6686965 99
  71.0604 67013008 999
  94.0524 205608.8 3
  95.0605 366572.1 5
  98.0601 14115097 210
  109.0761 4406622 65
  110.06 124929.7 1
  123.0553 6488118 96
  124.0631 1011828 15
  125.0712 730873.2 10
  153.0897 650811.2 9
  156.0528 644782 9
  166.098 160606.2 2
  168.1131 3743040.8 55
//