MassBank Record: MSBNK-Eawag-EQ417609
ACCESSION: MSBNK-Eawag-EQ417609
RECORD_TITLE: Terbuthylazine-TP CSAA036479 (LM2); LC-ESI-QFT; MS2; CE: 180%; 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 180 % (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-9000000000-d5de7f2439d0c37256fb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 -0.38
56.0494 C3H6N+ 1 56.0495 -0.93
58.0651 C3H8N+ 1 58.0651 -1.02
59.049 C3H7O+ 1 59.0491 -1.6
68.0243 C2H2N3+ 1 68.0243 0.38
69.0083 C2HN2O+ 1 69.0083 -0.12
86.0348 C2H4N3O+ 1 86.0349 -0.59
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
53.0022 194009.1 6
56.0494 618478.4 19
58.0651 1604174.5 50
59.049 686059.4 21
68.0243 4705978.5 147
69.0083 31940680 999
86.0348 901482.4 28
//
system version 2.2.6-SNAPSHOT