ACCESSION: MSBNK-Eawag-EQ417654
RECORD_TITLE: Terbuthylazine-TP CSAA036479 (LM2); 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 4176

CH$NAME: Terbuthylazine-TP CSAA036479 (LM2)
CH$NAME: 2-[(6-amino-4-oxo-1H-1,3,5-triazin-2-yl)amino]-2-methylpropanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₁₁N₅O₃
CH$EXACT_MASS: 213.0862
CH$SMILES: CC(C)(NC1=NC(N)=NC(O)=N1)C(O)=O
CH$IUPAC: InChI=1S/C7H11N5O3/c1-7(2,3(13)14)12-5-9-4(8)10-6(15)11-5/h1-2H3,(H,13,14)(H4,8,9,10,11,12,15)
CH$LINK: CAS 36576-45-1
CH$LINK: CHEMSPIDER 106348
CH$LINK: INCHIKEY QKOJUBFULGSCQS-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:135611801

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

MS$FOCUSED_ION: BASE_PEAK 212.0789
MS$FOCUSED_ION: PRECURSOR_M/Z 212.0789
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$SPLASH: splash10-001i-9400000000-e55af0eb6a7482aca544
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  66.0097 C2N3- 1 66.0098 -1.27
  67.0301 C3H3N2- 1 67.0302 -0.43
  83.0364 C2H3N4- 1 83.0363 0.39
  83.0615 C4H7N2- 1 83.0615 0.31
  84.0204 C2H2N3O- 1 84.0203 0.37
  85.0296 C4H5O2- 1 85.0295 1.05
  102.0562 C4H8NO2- 1 102.0561 1.46
  125.0832 C5H9N4- 1 125.0833 -0.21
  126.0421 C3H4N5O- 1 126.0421 -0.27
  127.0515 C5H7N2O2- 1 127.0513 1.51
  168.089 C6H10N5O- 1 168.0891 -0.63
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  66.0097 98730.6 28
  67.0301 72666.8 21
  83.0364 1577473.5 456
  83.0615 3452365.5 999
  84.0204 393683.2 113
  85.0296 30747.4 8
  102.0562 20144.9 5
  125.0832 1192398.9 345
  126.0421 1192233.1 344
  126.0674 35080.2 10
  127.0515 112698.1 32
  168.089 169006.3 48
//