ACCESSION: MSBNK-Eawag-EQ418754
RECORD_TITLE: Terbuthylazine-TP MT23 (LM5); 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 4187

CH$NAME: Terbuthylazine-TP MT23 (LM5)
CH$NAME: 6-[(2-Methyl-2-propanyl)amino]-1,3,5-triazine-2,4(1H,3H)-dione
CH$NAME: 6-(tert-butylamino)-1H-1,3,5-triazine-2,4-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₁₂N₄O₂
CH$EXACT_MASS: 184.0960
CH$SMILES: CC(C)(C)NC1=NC(O)=NC(O)=N1
CH$IUPAC: InChI=1S/C7H12N4O2/c1-7(2,3)11-4-8-5(12)10-6(13)9-4/h1-3H3,(H3,8,9,10,11,12,13)
CH$LINK: PUBCHEM CID:582098
CH$LINK: INCHIKEY RMGNIWIYFYKTDC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 505953

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 3.337 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 183.0886
MS$FOCUSED_ION: PRECURSOR_M/Z 183.0887
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$SPLASH: splash10-0002-9100000000-b1e12724cde87cfc9b6b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0458 C4H5N2- 1 81.0458 -0.44
  83.0363 C2H3N4- 1 83.0363 0.02
  84.0203 C2H2N3O- 1 84.0203 0
  97.0771 C5H9N2- 1 97.0771 -0.12
  98.0802 H10N4O2- NA 98.0809 -7.09
  127.0261 C3H3N4O2- 1 127.0261 -0.3
  139.0987 C6H11N4- 1 139.0989 -1.7
  183.0886 C7H11N4O2- 1 183.0887 -0.65
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  81.0458 1417157.1 35
  83.0363 243732.6 6
  84.0203 1463589.1 36
  97.0771 40159836 999
  98.0802 513220.2 12
  127.0261 3468873 86
  139.0987 285559.7 7
  183.0886 3423681 85
//