ACCESSION: MSBNK-Eawag-EQ417606
RECORD_TITLE: Terbuthylazine-TP CSAA036479 (LM2); LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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: splash10-000i-9200000000-8b5f2d795c990ad5d0a8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0291 C2H3N2+ 1 55.0291 0.22
56.0494 C3H6N+ 1 56.0495 -1.68
58.0651 C3H8N+ 1 58.0651 0.29
59.0492 C3H7O+ 1 59.0491 0.21
60.0556 CH6N3+ 1 60.0556 0.23
67.029 C3H3N2+ 1 67.0291 -0.65
68.0243 C2H2N3+ 1 68.0243 0.27
69.0084 C2HN2O+ 1 69.0083 0.21
83.0604 C4H7N2+ 1 83.0604 0
84.0444 C4H6NO+ 1 84.0444 0.37
85.0509 C2H5N4+ 1 85.0509 0.02
86.0349 C2H4N3O+ 1 86.0349 -0.14
87.0441 C4H7O2+ 1 87.0441 0.5
108.056 C5H6N3+ 1 108.0556 3.05
109.0396 C5H5N2O+ 1 109.0396 -0.59
110.0463 C3H4N5+ 1 110.0461 1.88
111.0303 C3H3N4O+ 1 111.0301 1.75
126.0662 C5H8N3O+ 1 126.0662 0.35
128.0567 C3H6N5O+ 1 128.0567 -0.14
151.0619 C6H7N4O+ 1 151.0614 2.87
168.0879 C6H10N5O+ 1 168.088 -0.53
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
55.0291 216810.3 5
56.0494 549896.9 14
58.0651 10161304 268
59.0492 4188516.2 110
60.0556 736468.1 19
67.029 223772 5
68.0243 3099501.5 82
69.0084 14950461 395
69.0335 574186 15
83.0604 5958954 157
84.0444 17602072 465
85.0509 9467020 250
86.0349 37750548 999
87.0441 954864.9 25
108.056 248471 6
109.0396 4186864 110
110.0463 301151.8 7
111.0303 1270003.4 33
126.0662 15177238 401
128.0567 5530739.5 146
151.0619 544521.4 14
168.0879 463680.1 12
//
