ACCESSION: MSBNK-Eawag-EQ419704
RECORD_TITLE: Pirimicarb-desamido; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-01ba-7900000000-160304993ca6065825f2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0291 C2H3N2+ 1 55.0291 0.57
  55.0542 C4H7+ 1 55.0542 0.12
  56.0368 C2H4N2+ 1 56.0369 -1.16
  68.0495 C4H6N+ 1 68.0495 -0.26
  69.0083 C2HN2O+ 1 69.0083 -0.01
  70.0651 C4H8N+ 1 70.0651 -0.12
  71.0604 C3H7N2+ 1 71.0604 -0.12
  72.0443 C3H6NO+ 1 72.0444 -0.65
  98.06 C5H8NO+ 1 98.06 -0.03
  109.076 C6H9N2+ 1 109.076 0.1
  114.0663 C4H8N3O+ 1 114.0662 0.8
  123.0552 C6H7N2O+ 1 123.0553 -0.39
  124.063 C6H8N2O+ 1 124.0631 -0.6
  125.071 C6H9N2O+ 1 125.0709 0.6
  150.1025 C8H12N3+ 1 150.1026 -0.17
  153.0896 C7H11N3O+ 1 153.0897 -0.11
  166.0974 C8H12N3O+ 1 166.0975 -0.8
  168.1132 C8H14N3O+ 1 168.1131 0.08
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  55.0291 206204.4 2
  55.0542 1776516.2 24
  56.0368 287946.6 3
  68.0495 547170.8 7
  69.0083 1337686.2 18
  70.0651 3882053.5 52
  71.0604 36813004 498
  72.0443 310730.6 4
  98.06 40824836 552
  109.076 6228412 84
  114.0663 213279.3 2
  123.0552 14013788 189
  124.063 483342 6
  125.071 443058.9 5
  150.1025 5103364.5 69
  153.0896 1900264.8 25
  156.0532 271649.7 3
  166.0974 1302425.2 17
  168.1132 73844304 999
//