ACCESSION: MSBNK-Eawag-EQ417605
RECORD_TITLE: Terbuthylazine-TP CSAA036479 (LM2); LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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: splash10-004r-9600000000-9d8066f8c5cbd513a18e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0494 C3H6N+ 1 56.0495 -1.68
58.0651 C3H8N+ 1 58.0651 -0.23
59.0491 C3H7O+ 1 59.0491 -0.18
60.0556 CH6N3+ 1 60.0556 -0.98
68.0242 C2H2N3+ 1 68.0243 -1.19
69.0083 C2HN2O+ 1 69.0083 -0.67
69.0334 C4H5O+ 1 69.0335 -0.75
83.0603 C4H7N2+ 1 83.0604 -0.36
84.0444 C4H6NO+ 1 84.0444 -0.09
85.0508 C2H5N4+ 1 85.0509 -0.42
86.0348 C2H4N3O+ 1 86.0349 -0.59
87.0442 C4H7O2+ 1 87.0441 1.37
108.0556 C5H6N3+ 1 108.0556 -0.27
109.0396 C5H5N2O+ 1 109.0396 -0.1
110.0459 C3H4N5+ 1 110.0461 -2.21
111.0301 C3H3N4O+ 1 111.0301 -0.38
126.0662 C5H8N3O+ 1 126.0662 -0.25
127.0616 C4H7N4O+ 1 127.0614 1.43
128.0566 C3H6N5O+ 1 128.0567 -0.38
151.0614 C6H7N4O+ 1 151.0614 -0.37
168.0879 C6H10N5O+ 1 168.088 -0.25
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
56.0494 302646.1 7
58.0651 7618453 192
59.0491 3525224.5 89
60.0556 595245.2 15
68.0242 1123403.2 28
68.3384 659984.8 16
69.0083 5685402 143
69.0334 542155.7 13
83.0603 5632261.5 142
84.0444 19184098 485
85.0508 11309791 286
86.0348 32570498 824
87.0442 1094889.6 27
108.0556 661861.7 16
109.0396 3652572 92
110.0459 443563.6 11
111.0301 1558253.2 39
126.0662 39461036 999
127.0616 316348.3 8
128.0566 12730714 322
151.0614 1908292.1 48
168.0879 5625659 142
//
