ACCESSION: MSBNK-Eawag-EQ417553
RECORD_TITLE: Terbuthylazine-TP CSCD648241 (LM6); 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 4175

CH$NAME: Terbuthylazine-TP CSCD648241 (LM6)
CH$NAME: 3-Methyl-6-[(2-methyl-2-propanyl)amino]-1,3,5-triazine-2,4(1H,3H)-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₁₄N₄O₂
CH$EXACT_MASS: 198.1117
CH$SMILES: CN1C(O)=NC(NC(C)(C)C)=NC1=O
CH$IUPAC: InChI=1S/C8H14N4O2/c1-8(2,3)11-5-9-6(13)12(4)7(14)10-5/h1-4H3,(H2,9,10,11,13,14)
CH$LINK: INCHIKEY SKWILWLBILDCEB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 71047229

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

MS$FOCUSED_ION: BASE_PEAK 197.1043
MS$FOCUSED_ION: PRECURSOR_M/Z 197.1044
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$SPLASH: splash10-0002-8900000000-28bec6dcc174a6e0c90d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0302 C2H3N2- 1 55.0302 -0.2
  81.0457 C4H5N2- 1 81.0458 -1.85
  97.0771 C5H9N2- 1 97.0771 0.28
  98.0359 C3H4N3O- 1 98.036 -0.85
  98.0804 H10N4O2- NA 98.0809 -5.84
  141.0419 C4H5N4O2- 1 141.0418 0.37
  197.1044 C8H13N4O2- 1 197.1044 -0.16
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  55.0302 153643.8 3
  81.0457 581451.3 12
  97.0771 46236788 999
  98.0359 2167783.8 46
  98.0804 668105.4 14
  141.0419 17945080 387
  142.0452 163494.3 3
  197.1044 33609780 726
  198.1081 764391.1 16
//