ACCESSION: MSBNK-Eawag-EQ416903
RECORD_TITLE: Pymetrozine-TP CGA371075; LC-ESI-QFT; MS2; CE: 45%; 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 4169

CH$NAME: Pymetrozine-TP CGA371075
CH$NAME: 4,6-Dimethyl-1,2,4-triazine-3,5(2H,4H)-dione
CH$NAME: 4,6-dimethyl-2H-1,2,4-triazine-3,5-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₅H₇N₃O₂
CH$EXACT_MASS: 141.0538
CH$SMILES: CN1C(=O)NN=C(C)C1=O
CH$IUPAC: InChI=1S/C5H7N3O2/c1-3-4(9)8(2)5(10)7-6-3/h1-2H3,(H,7,10)
CH$LINK: CAS 62764-56-1
CH$LINK: PUBCHEM CID:245931
CH$LINK: INCHIKEY YDZNYNCVEANOBE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 215171

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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 2.247 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 164.9846
MS$FOCUSED_ION: PRECURSOR_M/Z 142.0611
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$SPLASH: splash10-01ox-3900000000-cbaabb86744acff0493f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 -0.25
  57.0447 C2H5N2+ 1 57.0447 -0.07
  58.0288 C2H4NO+ 1 58.0287 0.63
  83.0242 C3H3N2O+ 1 83.024 2.95
  85.0397 C3H5N2O+ 1 85.0396 0.69
  96.0556 C4H6N3+ 1 96.0556 0.02
  114.0663 C4H8N3O+ 1 114.0662 0.67
  142.0613 C5H8N3O2+ 1 142.0611 1.16
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  56.0495 17469.2 49
  57.0447 121465.5 341
  58.0288 28932.5 81
  83.0242 37247.2 104
  85.0397 18675.7 52
  96.0556 15939.7 44
  114.0663 278714.9 784
  142.0613 354930.1 999
//