ACCESSION: MSBNK-Athens_Univ-AU206505
RECORD_TITLE: Metribuzin-desamino; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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$SPLASH: splash10-052f-0900000000-6faec1a93437dec988c8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.0266 C8H4O+ 4 116.0257 7.92
  127.0191 C4H5N3S+ 3 127.0199 -5.99
  128.0266 C4H6N3S+ 3 128.0277 -8.78
  129.0348 C4H7N3S+ 3 129.0355 -5.45
  140.0265 C5H6N3S+ 3 140.0277 -8.52
  141.0348 C5H7N3S+ 3 141.0355 -5.15
  142.0423 C5H8N3S+ 3 142.0433 -7.25
  144.0378 C5H8N2OS+ 1 144.0352 18.47
  156.0579 C6H10N3S+ 2 156.059 -7.31
  158.0544 C6H10N2OS+ 1 158.0508 22.46
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  116.0266 592 37
  127.0191 1988 126
  128.0266 428 27
  129.0348 400 25
  140.0265 692 43
  141.0348 3984 252
  142.0423 15428 978
  144.0378 836 53
  156.0579 15756 999
  158.0544 992 62
//