ACCESSION: MSBNK-Eawag-EQ417751
RECORD_TITLE: Terbuthylazine-TP CSCD692760 (LM3); LC-ESI-QFT; MS2; CE: 15%; 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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (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$CHROMATOGRAPHY: RETENTION_TIME 1.287 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 197.0679
MS$FOCUSED_ION: PRECURSOR_M/Z 197.068
MS$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: splash10-0002-0900000000-965288d8fd4568f384c7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.03 C3H3N2- 1 67.0302 -2.94
83.0614 C4H7N2- 1 83.0615 -0.61
84.0204 C2H2N3O- 1 84.0203 0.46
85.0044 C2HN2O2- 1 85.0044 0.4
111.0564 C5H7N2O- 1 111.0564 0.01
112.0599 H8N4O3- 1 112.0602 -2.7
125.0831 C5H9N4- 1 125.0833 -1.68
127.0262 C3H3N4O2- 1 127.0261 0.36
136.0514 C6H6N3O- 1 136.0516 -1.94
154.0623 C6H8N3O2- 1 154.0622 0.63
169.0731 C6H9N4O2- 1 169.0731 0.08
179.0574 C7H7N4O2- 1 179.0574 -0.35
197.068 C7H9N4O3- 1 197.068 -0.04
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
67.03 41442.8 3
83.0614 52833.2 4
84.0204 263570.7 20
85.0044 149204.8 11
111.0564 3790736.2 293
112.0599 35716.9 2
125.0831 53089.5 4
127.0262 986756.5 76
136.0514 55199.9 4
154.0623 554877.9 42
169.0731 2321008 179
170.0768 32304.7 2
179.0574 86873.3 6
197.068 12917594 999
198.0713 260893.3 20
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