ACCESSION: MSBNK-Eawag-EQ417705
RECORD_TITLE: Terbuthylazine-TP CSCD692760 (LM3); 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 1.307 min
AC$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-9700000000-a6a7c726835a42c156a2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0021 C3HO+ 1 53.0022 -1.6
53.0386 C4H5+ 1 53.0386 0.76
54.0338 C3H4N+ 1 54.0338 -1.36
58.0651 C3H8N+ 1 58.0651 -0.43
68.0494 C4H6N+ 1 68.0495 -0.93
69.0083 C2HN2O+ 1 69.0083 -0.01
69.0447 C3H5N2+ 1 69.0447 0.1
69.9924 C2NO2+ 1 69.9924 0.77
70.0651 C4H8N+ 1 70.0651 0.21
71.0492 C4H7O+ 1 71.0491 0.13
72.0444 C3H6NO+ 1 72.0444 0.51
86.0349 C2H4N3O+ 1 86.0349 -0.06
87.019 C2H3N2O2+ 1 87.0189 0.56
88.0757 C4H10NO+ 1 88.0757 -0.24
95.0605 C5H7N2+ 1 95.0604 1.24
96.0444 C5H6NO+ 1 96.0444 -0.19
97.0397 C4H5N2O+ 1 97.0396 0.51
110.0713 C5H8N3+ 1 110.0713 0.1
113.071 C5H9N2O+ 1 113.0709 0.13
114.0662 C4H8N3O+ 1 114.0662 0.4
129.0407 C3H5N4O2+ 1 129.0407 -0.06
138.0662 C6H8N3O+ 1 138.0662 0.44
139.0503 C6H7N2O2+ 1 139.0502 0.63
181.0719 C7H9N4O2+ 1 181.072 -0.59
199.0832 C7H11N4O3+ 1 199.0826 3.07
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
53.0021 116409 12
53.0386 1855322.5 193
54.0338 162907.6 17
58.0651 130476 13
68.0494 209628.8 21
69.0083 1612795.1 168
69.0447 111912.4 11
69.9924 1298415.8 135
70.0651 4684500 489
71.0492 2213025.8 231
72.0444 385380.3 40
86.0349 8996529 939
86.0601 208085.6 21
87.019 9568637 999
88.0757 200177 20
95.0605 403864.7 42
96.0444 989853.4 103
97.0397 96659.9 10
110.0713 2549295.2 266
113.071 640979.9 66
114.0662 3951857.2 412
129.0407 9060174 945
138.0662 7350640.5 767
139.0503 1494179.9 155
181.0719 801353.1 83
199.0832 321543.8 33
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