ACCESSION: MSBNK-Eawag-EQ417652
RECORD_TITLE: Terbuthylazine-TP CSAA036479 (LM2); LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-016r-0910000000-dfbfd38e2c7a729bd545
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  66.0098 C2N3- 1 66.0098 0.81
  83.0364 C2H3N4- 1 83.0363 0.48
  83.0615 C4H7N2- 1 83.0615 0.04
  84.0203 C2H2N3O- 1 84.0203 0.1
  125.0833 C5H9N4- 1 125.0833 -0.09
  126.0421 C3H4N5O- 1 126.0421 0.1
  127.0514 C5H7N2O2- 1 127.0513 0.67
  152.0465 C6H6N3O2- 1 152.0466 -0.27
  168.0891 C6H10N5O- 1 168.0891 0.28
  169.073 C6H9N4O2- 1 169.0731 -0.55
  194.0683 C7H8N5O2- 1 194.0683 -0.2
  212.079 C7H10N5O3- 1 212.0789 0.2
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  66.0098 38639.1 4
  83.0364 225873.5 28
  83.0615 757528.4 96
  84.0203 298440.4 38
  125.0833 3860889.2 493
  126.0421 1063027.1 135
  126.0672 28434.2 3
  127.0514 138446.2 17
  152.0465 39057.9 4
  168.0891 7821632 999
  169.073 97285.8 12
  169.0927 35496.8 4
  194.0683 49247.4 6
  212.079 1475039.2 188
//