ACCESSION: MSBNK-Eawag-EQ417603
RECORD_TITLE: Terbuthylazine-TP CSAA036479 (LM2); 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 1.352 min
AC$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: splash10-014i-1900000000-c206d064e69a844c5582
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0651 C3H8N+ 1 58.0651 -0.76
59.049 C3H7O+ 1 59.0491 -1.99
69.0333 C4H5O+ 1 69.0335 -2.3
83.0603 C4H7N2+ 1 83.0604 -1.38
84.0443 C4H6NO+ 1 84.0444 -1
85.0509 C2H5N4+ 1 85.0509 -0.15
86.0348 C2H4N3O+ 1 86.0349 -0.59
87.0441 C4H7O2+ 1 87.0441 0.5
111.03 C3H3N4O+ 1 111.0301 -0.86
126.0662 C5H8N3O+ 1 126.0662 -0.25
127.0615 C4H7N4O+ 1 127.0614 0.53
128.0566 C3H6N5O+ 1 128.0567 -0.5
151.0615 C6H7N4O+ 1 151.0614 0.14
168.088 C6H10N5O+ 1 168.088 -0.16
172.0716 C6H10N3O3+ 1 172.0717 -0.43
196.0828 C7H10N5O2+ 1 196.0829 -0.62
214.0934 C7H12N5O3+ 1 214.0935 -0.15
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
58.0651 2151055 16
59.049 859993.5 6
69.0333 399198.2 3
83.0603 1007303.6 7
84.0443 4338408 34
85.0509 6352265 50
86.0348 8504125 67
87.0441 819570.3 6
111.03 474685.5 3
126.0662 35723408 281
127.0615 513722.3 4
128.0566 20261070 159
151.0615 2761735.8 21
168.088 126778200 999
172.0716 383648.4 3
196.0828 2364373 18
214.0934 9687300 76
//
