ACCESSION: MSBNK-Athens_Univ-AU206502
RECORD_TITLE: Metribuzin-desamino; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2015.12.05
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: 199.0779330
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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$FOCUSED_ION: BASE_PEAK 200.0846
MS$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$SPLASH: splash10-0uk9-0970000000-02d95736159cfe53a8b3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.0273 C3H6N3S+ 3 116.0277 -3.67
  127.0865 C6H11N2O+ 1 127.0866 -0.86
  130.0424 C4H8N3S+ 3 130.0433 -7.16
  142.0421 C5H8N3S+ 3 142.0433 -8.9
  144.0211 C4H6N3OS+ 2 144.0226 -10.24
  156.0575 C6H10N3S+ 2 156.059 -9.34
  157.0658 C6H11N3S+ 2 157.0668 -6.75
  158.0681 C5[13]CH11N3S+ 1 158.069 -5.69
  172.0896 C7H14N3S+ 1 172.0903 -3.91
  173.0921 C6[13]CH14N3S+ 1 173.0927 -3.47
  174.0851 C7H14N3[34]S+ 1 174.0866 -8.56
  185.061 C7H11N3OS+ 1 185.0617 -3.74
  200.0846 C8H14N3OS+ 1 200.0852 -3.03
  201.0874 C7[13]CH14N3OS+ 1 201.0877 -1.49
  202.0814 C8H14N3O[34]S+ 1 202.0823 -4.45
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  116.0273 14844 52
  127.0865 1464 5
  130.0424 15768 55
  142.0421 4340 15
  144.0211 2720 9
  156.0575 6384 22
  157.0658 33236 117
  158.0681 2704 9
  172.0896 244688 867
  173.0921 18200 64
  174.0851 9900 35
  185.061 4312 15
  200.0846 281740 999
  201.0874 25372 90
  202.0814 11044 39
//