ACCESSION: MSBNK-Eawag-EQ417302
RECORD_TITLE: Cyprodinil-TP CGA 249287; LC-ESI-QFT; MS2; CE: 30%; 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 4173

CH$NAME: Cyprodinil-TP CGA 249287
CH$NAME: 4-Cyclopropyl-6-methyl-2-pyrimidinamine
CH$NAME: 4-cyclopropyl-6-methylpyrimidin-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₁₁N₃
CH$EXACT_MASS: 149.0953
CH$SMILES: CC1=NC(N)=NC(=C1)C1CC1
CH$IUPAC: InChI=1S/C8H11N3/c1-5-4-7(6-2-3-6)11-8(9)10-5/h4,6H,2-3H2,1H3,(H2,9,10,11)
CH$LINK: CAS 92238-61-4
CH$LINK: PUBCHEM CID:13672658
CH$LINK: INCHIKEY KPMMRZPKAYBHME-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 14656075

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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 2.394 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 150.1026
MS$FOCUSED_ION: PRECURSOR_M/Z 150.1026
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$SPLASH: splash10-0udi-0900000000-c448336745f88a3294a8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0292 C3H3N2+ 1 67.0291 2.31
  83.0602 C4H7N2+ 1 83.0604 -2.57
  108.0807 C7H10N+ 1 108.0808 -0.25
  109.0759 C6H9N2+ 1 109.076 -1.37
  133.0761 C8H9N2+ 1 133.076 0.33
  150.1025 C8H12N3+ 1 150.1026 -0.17
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  67.0292 1227557.8 1
  83.0602 1757095.5 2
  108.0807 2510146.8 2
  109.0759 1197788.6 1
  133.0761 5267598 6
  150.1025 845061248 999
//