ACCESSION: MSBNK-Eawag-EQ416808
RECORD_TITLE: Pymetrozine-TP CGA294849; 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 4168

CH$NAME: Pymetrozine-TP CGA294849
CH$NAME: 4-amino-6-methyl-2H-1,2,4-triazine-3,5-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₄H₆N₄O₂
CH$EXACT_MASS: 142.0491
CH$SMILES: CC1=NNC(=O)N(N)C1=O
CH$IUPAC: InChI=1S/C4H6N4O2/c1-2-3(9)8(5)4(10)7-6-2/h5H2,1H3,(H,7,10)
CH$LINK: PUBCHEM CID:11073521
CH$LINK: INCHIKEY OBVMWVBNOLJKBG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 9248670

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 1.128 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 143.0565
MS$FOCUSED_ION: PRECURSOR_M/Z 143.0564
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$SPLASH: splash10-0aor-9000000000-ca8b77db7756c506ef06
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0131 C2H2NO+ 1 56.0131 0.1
  69.9925 C2NO2+ 1 69.9924 1.86
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  56.0131 21811.2 999
  69.9925 18904.9 865
//