ACCESSION: MSBNK-Eawag-EQ416906
RECORD_TITLE: Pymetrozine-TP CGA371075; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0a4i-9100000000-4ac4a3aedeac7cdebb86
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0131 C2H2NO+ 1 56.0131 0.1
  56.0494 C3H6N+ 1 56.0495 -0.73
  57.0447 C2H5N2+ 1 57.0447 -0.07
  58.0288 C2H4NO+ 1 58.0287 0.69
  83.024 C3H3N2O+ 1 83.024 0.57
  85.0395 C3H5N2O+ 1 85.0396 -2
  114.066 C4H8N3O+ 1 114.0662 -1.54
  142.0609 C5H8N3O2+ 1 142.0611 -1.31
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  56.0131 26453.1 254
  56.0494 38680.8 371
  57.0447 103898.6 999
  58.0288 41912.2 402
  83.024 68491.7 658
  85.0395 7764.8 74
  114.066 47751.5 459
  142.0609 7391.8 71
//