ACCESSION: MSBNK-Eawag-EQ417706
RECORD_TITLE: Terbuthylazine-TP CSCD692760 (LM3); LC-ESI-QFT; MS2; CE: 90%; 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 4177

CH$NAME: Terbuthylazine-TP CSCD692760 (LM3)
CH$NAME: 6-Hydroxy-7,7-dimethyl-7,8-dihydroimidazo[1,2-a][1,3,5]triazine-2,4(3H,6H)-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₁₀N₄O₃
CH$EXACT_MASS: 198.0753
CH$SMILES: CC1(C)NC2=NC(O)=NC(=O)N2C1O
CH$IUPAC: InChI=1S/C7H10N4O3/c1-7(2)3(12)11-4(10-7)8-5(13)9-6(11)14/h3,12H,1-2H3,(H2,8,9,10,13,14)
CH$LINK: INCHIKEY SDFNUIRNRULFGI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 71047231

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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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 1.307 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 199.0826
MS$FOCUSED_ION: PRECURSOR_M/Z 199.0826
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$SPLASH: splash10-000i-9200000000-20ad6047a0f2f37a7296
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 -0.16
  53.0386 C4H5+ 1 53.0386 0.76
  54.0338 C3H4N+ 1 54.0338 0.13
  58.065 C3H8N+ 1 58.0651 -2.07
  67.9893 C3O2+ 1 67.9893 0.72
  68.0495 C4H6N+ 1 68.0495 -0.26
  69.0083 C2HN2O+ 1 69.0083 0.1
  69.0447 C3H5N2+ 1 69.0447 -0.13
  69.9923 C2NO2+ 1 69.9924 -0.11
  70.0651 C4H8N+ 1 70.0651 -0.01
  71.0492 C4H7O+ 1 71.0491 0.24
  72.0444 C3H6NO+ 1 72.0444 -0.55
  86.0349 C2H4N3O+ 1 86.0349 0.12
  87.0189 C2H3N2O2+ 1 87.0189 0.39
  88.0757 C4H10NO+ 1 88.0757 0.02
  95.0604 C5H7N2+ 1 95.0604 0.76
  96.0444 C5H6NO+ 1 96.0444 0.21
  110.0712 C5H8N3+ 1 110.0713 -0.25
  113.0707 C5H9N2O+ 1 113.0709 -1.75
  114.0662 C4H8N3O+ 1 114.0662 0.06
  129.0407 C3H5N4O2+ 1 129.0407 -0.3
  138.0662 C6H8N3O+ 1 138.0662 0.33
  139.0503 C6H7N2O2+ 1 139.0502 0.41
  181.0722 C7H9N4O2+ 1 181.072 1.18
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  53.0022 245824.9 25
  53.0386 1723401 179
  54.0338 278941.7 29
  58.065 73559 7
  67.9893 76080.4 7
  68.0495 231724.1 24
  68.5205 192341.6 20
  69.0083 2838515.2 295
  69.0447 243698.9 25
  69.9923 2730534.5 284
  70.0651 3311293 344
  71.0492 1356067.9 141
  72.0444 438860.3 45
  86.0349 7492711 779
  86.0598 138585 14
  87.0189 9597465 999
  88.0757 91308.2 9
  95.0604 288205.4 29
  96.0444 489371.1 50
  110.0712 1304830.6 135
  113.0707 168456.8 17
  114.0662 1745256 181
  129.0407 3051388.5 317
  138.0662 2798060 291
  139.0503 266930.5 27
  181.0722 117829.5 12
//