ACCESSION: MSBNK-Eawag-EQ419708
RECORD_TITLE: Pirimicarb-desamido; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-05fr-9000000000-751dd0d94e77ff6254bd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 -0.6
  53.0386 C4H5+ 1 53.0386 1.05
  54.0339 C3H4N+ 1 54.0338 1.47
  55.0291 C2H3N2+ 1 55.0291 0.5
  56.0369 C2H4N2+ 1 56.0369 0.27
  57.0447 C2H5N2+ 1 57.0447 -0.94
  67.0417 C4H5N+ 1 67.0417 1.14
  68.0495 C4H6N+ 1 68.0495 0.75
  69.0083 C2HN2O+ 1 69.0083 0.1
  69.0573 C4H7N+ 1 69.0573 0.5
  70.0651 C4H8N+ 1 70.0651 -0.23
  71.0604 C3H7N2+ 1 71.0604 0.2
  93.0447 C5H5N2+ 1 93.0447 0.06
  95.0604 C5H7N2+ 1 95.0604 -0.21
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  53.0022 140723.3 4
  53.0386 851429.6 29
  54.0339 392182.5 13
  55.0291 8733634 301
  55.0542 301754.8 10
  56.0369 7152479 246
  57.0447 256857.2 8
  67.0417 143171.8 4
  68.0495 771459.6 26
  69.0083 3255739.5 112
  69.0573 585453.2 20
  70.0651 661627.1 22
  71.0604 28934264 999
  93.0447 462982 15
  95.0604 258075.7 8
//