ACCESSION: MSBNK-Eawag-EQ417703
RECORD_TITLE: Terbuthylazine-TP CSCD692760 (LM3); LC-ESI-QFT; MS2; CE: 45%; 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 45 % (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: splash10-003b-0900000000-e5e8e4ceedd2c1f551f1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.69
69.0082 C2HN2O+ 1 69.0083 -2.33
70.0651 C4H8N+ 1 70.0651 -0.23
71.0491 C4H7O+ 1 71.0491 -0.19
86.0349 C2H4N3O+ 1 86.0349 -0.14
87.019 C2H3N2O2+ 1 87.0189 0.65
88.0756 C4H10NO+ 1 88.0757 -0.5
95.0604 C5H7N2+ 1 95.0604 0.28
96.0443 C5H6NO+ 1 96.0444 -0.9
110.0712 C5H8N3+ 1 110.0713 -0.32
112.0871 C5H10N3+ 1 112.0869 1.13
113.0709 C5H9N2O+ 1 113.0709 -0.27
114.0662 C4H8N3O+ 1 114.0662 -0.14
129.0407 C3H5N4O2+ 1 129.0407 -0.3
138.0662 C6H8N3O+ 1 138.0662 0.11
139.0502 C6H7N2O2+ 1 139.0502 -0.25
140.0453 C5H6N3O2+ 1 140.0455 -0.85
156.0768 C6H10N3O2+ 1 156.0768 0.25
157.0608 C6H9N2O3+ 1 157.0608 0.22
157.0724 C5H9N4O2+ 1 157.072 2.24
181.072 C7H9N4O2+ 1 181.072 -0.26
182.0561 C7H8N3O3+ 1 182.056 0.38
199.0825 C7H11N4O3+ 1 199.0826 -0.15
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
53.0386 527978.1 21
69.0082 124411.4 4
70.0651 1603405.8 64
71.0491 1787138.4 71
86.0349 1935872.8 77
87.019 1462518.4 58
88.0756 175255.9 7
95.0604 96361 3
96.0443 333215.9 13
110.0712 1985498.5 79
112.0871 91322.1 3
113.0709 2436706.8 97
114.0545 115744 4
114.0662 5776586 230
129.0407 15490378 618
138.0662 12730822 508
139.0502 4047346.2 161
140.0453 153784.6 6
156.0768 5704320.5 227
157.0608 177203.5 7
157.0724 140478 5
181.072 14900729 595
182.0561 306348.4 12
199.0825 25004188 999
//
