ACCESSION: MSBNK-Eawag-EQ417504
RECORD_TITLE: Terbuthylazine-TP CSCD648241 (LM6); LC-ESI-QFT; MS2; CE: 60%; 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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 4.105 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 199.119
MS$FOCUSED_ION: PRECURSOR_M/Z 199.119
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$SPLASH: splash10-0006-2900000000-8fd2bba857344e801db7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0023 C3HO+ 1 53.0022 1.42
  57.0699 C4H9+ 1 57.0699 0.44
  58.0287 C2H4NO+ 1 58.0287 -0.16
  69.0084 C2HN2O+ 1 69.0083 0.65
  86.0349 C2H4N3O+ 1 86.0349 0.03
  100.0503 C3H6N3O+ 1 100.0505 -2.55
  101.0346 C3H5N2O2+ 1 101.0346 0.53
  143.0564 C4H7N4O2+ 1 143.0564 0.67
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  53.0023 324043.8 1
  57.0449 426307.2 2
  57.0699 37855412 194
  58.0287 3268796.2 16
  68.5221 852688.4 4
  69.0084 1127322.4 5
  86.0349 14017097 71
  100.0503 239854.7 1
  101.0346 2006470.5 10
  143.0564 194552368 999
//