ACCESSION: MSBNK-Eawag-EQ417604
RECORD_TITLE: Terbuthylazine-TP CSAA036479 (LM2); 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 4176
CH$NAME: Terbuthylazine-TP CSAA036479 (LM2)
CH$NAME: 2-[(6-amino-4-oxo-1H-1,3,5-triazin-2-yl)amino]-2-methylpropanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C7H11N5O3
CH$EXACT_MASS: 213.0862
CH$SMILES: CC(C)(NC1=NC(N)=NC(O)=N1)C(O)=O
CH$IUPAC: InChI=1S/C7H11N5O3/c1-7(2,3(13)14)12-5-9-4(8)10-6(15)11-5/h1-2H3,(H,13,14)(H4,8,9,10,11,12,15)
CH$LINK: CAS
36576-45-1
CH$LINK: CHEMSPIDER
106348
CH$LINK: INCHIKEY
QKOJUBFULGSCQS-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:135611801
AC$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$CHROMATOGRAPHY: RETENTION_TIME 1.352 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 214.0934
MS$FOCUSED_ION: PRECURSOR_M/Z 214.0935
MS$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: splash10-004i-4900000000-a6aad5c391aff13c3a84
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0651 C3H8N+ 1 58.0651 -0.36
59.0491 C3H7O+ 1 59.0491 -0.12
60.0556 CH6N3+ 1 60.0556 -0.34
68.0243 C2H2N3+ 1 68.0243 0.27
69.0083 C2HN2O+ 1 69.0083 -0.34
69.0336 C4H5O+ 1 69.0335 1.46
83.0604 C4H7N2+ 1 83.0604 0.37
84.0444 C4H6NO+ 1 84.0444 0
85.0509 C2H5N4+ 1 85.0509 -0.06
86.0349 C2H4N3O+ 1 86.0349 -0.41
87.0441 C4H7O2+ 1 87.0441 0.32
109.0396 C5H5N2O+ 1 109.0396 -0.38
111.0301 C3H3N4O+ 1 111.0301 -0.52
125.0823 C5H9N4+ 1 125.0822 0.82
126.0662 C5H8N3O+ 1 126.0662 0.05
127.0617 C4H7N4O+ 1 127.0614 2.39
128.0567 C3H6N5O+ 1 128.0567 -0.26
151.0614 C6H7N4O+ 1 151.0614 -0.06
168.088 C6H10N5O+ 1 168.088 0.11
214.0938 C7H12N5O3+ 1 214.0935 1.63
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
58.0651 4808379.5 76
59.0491 2401690.5 38
60.0556 402728.7 6
68.0243 494125.8 7
69.0083 1599898.2 25
69.0336 493948.7 7
83.0604 3309275.2 52
84.0444 13828563 219
85.0509 13003286 206
86.0349 23859330 379
87.0441 1432631 22
109.0396 2161124.8 34
111.0301 1260602.6 20
125.0823 202739.1 3
126.0662 62862124 999
127.0617 699682.9 11
128.0567 21879870 347
151.0614 3537459 56
168.088 37728312 599
214.0938 304564.8 4
//
