ACCESSION: MSBNK-Eawag-EQ419705
RECORD_TITLE: Pirimicarb-desamido; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-00di-9400000000-02a8e5440108b57f7743
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -0.68
  55.0291 C2H3N2+ 1 55.0291 -0.13
  55.0543 C4H7+ 1 55.0542 0.61
  56.0369 C2H4N2+ 1 56.0369 -0.41
  68.0494 C4H6N+ 1 68.0495 -0.6
  69.0084 C2HN2O+ 1 69.0083 0.21
  70.0651 C4H8N+ 1 70.0651 -0.01
  71.0604 C3H7N2+ 1 71.0604 -0.12
  72.0445 C3H6NO+ 1 72.0444 1.46
  88.0867 C3H10N3+ 1 88.0869 -2.18
  95.0603 C5H7N2+ 1 95.0604 -0.85
  98.06 C5H8NO+ 1 98.06 -0.03
  109.076 C6H9N2+ 1 109.076 0.03
  110.0598 C6H8NO+ 1 110.06 -2.44
  114.0666 C4H8N3O+ 1 114.0662 3.41
  123.0552 C6H7N2O+ 1 123.0553 -0.39
  124.0632 C6H8N2O+ 1 124.0631 0.51
  125.0711 C6H9N2O+ 1 125.0709 1.34
  150.1026 C8H12N3+ 1 150.1026 0.03
  153.0896 C7H11N3O+ 1 153.0897 -0.31
  166.0976 C8H12N3O+ 1 166.0975 0.39
  168.1132 C8H14N3O+ 1 168.1131 0.17
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  53.0385 512081.2 7
  55.0291 890325.2 13
  55.0543 3682452.2 54
  56.0369 544032.1 8
  68.0494 1827441.9 27
  69.0084 4374549 65
  70.0651 6927301.5 103
  71.0604 67006100 999
  72.0445 431727.6 6
  88.0867 194944.8 2
  95.0603 291798.8 4
  98.06 33539128 500
  109.076 8173917.5 121
  110.0598 359245.3 5
  114.0666 325221.8 4
  123.0552 13216731 197
  124.0632 1095344 16
  125.0711 755668.6 11
  150.1026 2885121.5 43
  153.0896 1729003 25
  156.0529 533934.5 7
  166.0976 931223.1 13
  168.1132 23495432 350
//