MassBank Record: AU206504



 Metribuzin-desamino; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AU206504
RECORD_TITLE: Metribuzin-desamino; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2015.12.10
AUTHORS: , Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2065

CH$NAME: Metribuzin-desamino CH$NAME: Deaminated sencor CH$NAME: 6-tert-butyl-3-methylsulfanyl-2H-1,2,4-triazin-5-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C8H13N3OS CH$EXACT_MASS: 199.077933 CH$SMILES: CSC1=NC(=O)C(=NN1)C(C)(C)C CH$IUPAC: InChI=1S/C8H13N3OS/c1-8(2,3)5-6(12)9-7(13-4)11-10-5/h1-4H3,(H,9,11,12) CH$LINK: CAS 35045-02-4 CH$LINK: INCHIKEY MIWRSUQXSCLDNV-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 33978 CH$LINK: COMPTOX DTXSID0052839 CH$LINK: PUBCHEM CID:135502804
AC$INSTRUMENT: Bruker maXis Impact AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min AC$CHROMATOGRAPHY: RETENTION_TIME 7.1 min AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 200.0847 MS$FOCUSED_ION: PRECURSOR_M/Z 200.0852 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-0a4l-0900000000-ceac6a99878b6fd222ff PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 115.0197 C3H5N3S+ 3 115.0199 -1.55 116.0273 C3H6N3S+ 3 116.0277 -3.46 117.0291 C2[13]CH6N3S+ 1 117.0292 -0.85 127.0195 C4H5N3S+ 2 127.0199 -2.87 128.0286 C6H8OS+ 2 128.029 -3.11 130.0413 C7H4N3+ 2 130.04 10.17 140.0271 C5H6N3S+ 3 140.0277 -4.32 141.0348 C5H7N3S+ 3 141.0355 -5.31 142.0423 C5H8N3S+ 3 142.0433 -7.24 143.0454 C4[13]CH8N3S+ 1 143.0472 -12.89 156.0579 C6H10N3S+ 2 156.059 -6.78 157.0654 C6H11N3S+ 2 157.0668 -8.89 158.0535 C6H10N3[34]S+ 1 158.0553 -11.9 158.0683 C4H8N5O2+ 2 158.0673 6.85 159.0621 C6H11N2OS+ 1 159.0587 21.87 170.0375 C6H8N3OS+ 1 170.0383 -4.58 172.0892 C7H14N3S+ 1 172.0903 -6.09 173.0938 C6[13]CH14N3S+ 1 173.0927 6.35 185.059 C7H11N3OS+ 1 185.0617 -14.61 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 115.0197 336 8 116.0273 4032 106 117.0291 364 9 127.0195 1044 27 128.0286 304 8 130.0413 916 24 140.0271 548 14 141.0348 2404 63 142.0423 35156 929 143.0454 2276 60 156.0579 37780 999 157.0654 16640 440 158.0535 1532 40 158.0683 1480 39 159.0621 416 11 170.0375 1152 30 172.0892 5468 144 173.0938 472 12 185.059 368 9 //

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