ACCESSION: MSBNK-Eawag-EQ419707
RECORD_TITLE: Pirimicarb-desamido; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-00di-9000000000-0b06c0114f5a0d7bb596
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.55
  53.0387 C4H5+ 1 53.0386 1.55
  54.0338 C3H4N+ 1 54.0338 -0.65
  55.0291 C2H3N2+ 1 55.0291 0.36
  55.0542 C4H7+ 1 55.0542 -0.78
  56.0369 C2H4N2+ 1 56.0369 0.34
  56.0494 C3H6N+ 1 56.0495 -1.34
  67.0417 C4H5N+ 1 67.0417 0.11
  68.0495 C4H6N+ 1 68.0495 0.86
  69.0084 C2HN2O+ 1 69.0083 0.32
  69.0574 C4H7N+ 1 69.0573 1.38
  70.0651 C4H8N+ 1 70.0651 0.1
  71.0604 C3H7N2+ 1 71.0604 0.2
  72.0445 C3H6NO+ 1 72.0444 0.93
  93.0448 C5H5N2+ 1 93.0447 0.55
  94.0526 C5H6N2+ 1 94.0525 0.57
  95.0605 C5H7N2+ 1 95.0604 1.8
  98.0601 C5H8NO+ 1 98.06 0.21
  109.076 C6H9N2+ 1 109.076 -0.67
  123.0554 C6H7N2O+ 1 123.0553 1.16
  124.0632 C6H8N2O+ 1 124.0631 0.94
  125.0708 C6H9N2O+ 1 125.0709 -0.8
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  53.0022 294616.6 4
  53.0387 979336.9 16
  54.0338 428649.1 7
  55.0291 4968082 83
  55.0542 1443904 24
  56.0369 4767131 79
  56.0494 328702.6 5
  67.0417 207499.3 3
  68.0495 2052360.8 34
  69.0084 6472199.5 108
  69.0574 1290393.8 21
  70.0651 2523083.8 42
  71.0604 59752232 999
  72.0445 243785.6 4
  93.0448 484963.3 8
  94.0526 437783.5 7
  95.0605 446205.5 7
  98.0601 2246973.2 37
  109.076 1341353.1 22
  123.0554 723927 12
  124.0632 351907.7 5
  125.0708 285497.9 4
//