ACCESSION: MSBNK-Eawag-EQ417704
RECORD_TITLE: Terbuthylazine-TP CSCD692760 (LM3); LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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: splash10-002r-3900000000-4c86a75c4399aef05d24
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.7
53.0386 C4H5+ 1 53.0386 0.19
68.0495 C4H6N+ 1 68.0495 0.19
69.0083 C2HN2O+ 1 69.0083 -0.34
69.9924 C2NO2+ 1 69.9924 0.66
70.0651 C4H8N+ 1 70.0651 -0.23
71.0491 C4H7O+ 1 71.0491 -0.4
72.0444 C3H6NO+ 1 72.0444 0.72
86.0349 C2H4N3O+ 1 86.0349 -0.23
87.0189 C2H3N2O2+ 1 87.0189 0.12
88.0757 C4H10NO+ 1 88.0757 0.11
95.0603 C5H7N2+ 1 95.0604 -1.01
96.0443 C5H6NO+ 1 96.0444 -0.74
110.0713 C5H8N3+ 1 110.0713 -0.04
111.0553 C5H7N2O+ 1 111.0553 0.53
112.0867 C5H10N3+ 1 112.0869 -1.59
113.0709 C5H9N2O+ 1 113.0709 -0.47
114.0662 C4H8N3O+ 1 114.0662 0.2
129.0407 C3H5N4O2+ 1 129.0407 -0.3
138.0662 C6H8N3O+ 1 138.0662 0.11
139.0502 C6H7N2O2+ 1 139.0502 -0.03
140.0453 C5H6N3O2+ 1 140.0455 -0.85
156.0768 C6H10N3O2+ 1 156.0768 0.35
181.072 C7H9N4O2+ 1 181.072 -0.17
199.0824 C7H11N4O3+ 1 199.0826 -0.61
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
53.0022 90863.4 5
53.0386 1407216.4 78
68.0495 118015.9 6
69.0083 432575.9 24
69.9924 259447 14
70.0651 4296895 239
71.0491 2774162 154
72.0444 136117.3 7
86.0349 7240266 404
86.0599 158607.6 8
87.0189 5723516.5 319
88.0757 256053.8 14
95.0603 395486.1 22
96.0443 1185180.5 66
110.0713 3164608.5 176
111.0553 84110.6 4
112.0867 100709.1 5
113.0587 100274.4 5
113.0709 2107239.5 117
114.0662 7135439 398
129.0407 17897892 999
138.0662 13228763 738
139.0502 4256419.5 237
140.0453 187283.6 10
156.0768 2330946 130
181.072 5021968.5 280
199.0824 3427337.8 191
//
