ACCESSION: MSBNK-Eawag-EQ417655
RECORD_TITLE: Terbuthylazine-TP CSAA036479 (LM2); LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-001i-9100000000-625f77adc3ff27be964d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  66.0098 C2N3- 1 66.0098 0.35
  67.0301 C3H3N2- 1 67.0302 -0.55
  81.046 C4H5N2- 1 81.0458 1.82
  83.0364 C2H3N4- 1 83.0363 0.48
  83.0615 C4H7N2- 1 83.0615 0.5
  84.0204 C2H2N3O- 1 84.0203 0.46
  102.056 C4H8NO2- 1 102.0561 -0.26
  125.0833 C5H9N4- 1 125.0833 0.03
  126.0421 C3H4N5O- 1 126.0421 0.03
  127.0515 C5H7N2O2- 1 127.0513 1.51
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  66.0098 99807.3 38
  67.0301 196085 75
  68.3779 52017.9 19
  81.046 58120.5 22
  83.0364 1583903.2 605
  83.0615 2611356 999
  84.0204 244379.2 93
  102.056 47182.1 18
  125.0833 191720 73
  126.0421 417075.7 159
  127.0515 36987.1 14
//