ACCESSION: MSBNK-Eawag-EQ417707
RECORD_TITLE: Terbuthylazine-TP CSCD692760 (LM3); LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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: splash10-014r-9000000000-47d33bb8c2fe7f2f8621
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 -0.24
53.0386 C4H5+ 1 53.0386 0.83
54.0338 C3H4N+ 1 54.0338 -0.23
55.0177 C3H3O+ 1 55.0178 -1.95
55.0291 C2H3N2+ 1 55.0291 -0.13
58.0652 C3H8N+ 1 58.0651 0.62
67.9893 C3O2+ 1 67.9893 -0.06
68.0495 C4H6N+ 1 68.0495 0.19
69.0083 C2HN2O+ 1 69.0083 -0.01
69.9923 C2NO2+ 1 69.9924 -0.22
70.0651 C4H8N+ 1 70.0651 -0.01
71.0491 C4H7O+ 1 71.0491 -0.83
72.0442 C3H6NO+ 1 72.0444 -2.45
86.0349 C2H4N3O+ 1 86.0349 -0.06
87.0189 C2H3N2O2+ 1 87.0189 0.39
110.071 C5H8N3+ 1 110.0713 -2.12
129.0405 C3H5N4O2+ 1 129.0407 -1.25
138.066 C6H8N3O+ 1 138.0662 -1.1
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
53.0022 231441 48
53.0386 940403.2 198
54.0338 190626 40
55.0177 95168.4 20
55.0291 132327.5 27
58.0652 95787.1 20
67.9893 85936.7 18
68.0495 167269 35
69.0083 4496830 948
69.0448 154652 32
69.9923 4734261 999
70.0651 755006.2 159
71.0491 152777.2 32
72.0442 74120.5 15
86.0349 1944302.2 410
87.0189 3067457.2 647
110.071 264641 55
129.0405 154670.2 32
138.066 199938.6 42
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