ACCESSION: MSBNK-UFZ-WANA009005070APH
RECORD_TITLE: Metribuzin; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Metribuzin
CH$NAME: 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₁₄N₄OS
CH$EXACT_MASS: 214.088832068
CH$SMILES: CSC1=NN=C(C(=O)N1N)C(C)(C)C
CH$IUPAC: InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3
CH$LINK: CAS 21087-64-9
CH$LINK: CHEBI 34846
CH$LINK: KEGG C14332
CH$LINK: PUBCHEM CID:30479
CH$LINK: INCHIKEY FOXFZRUHNHCZPX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 28287
CH$LINK: COMPTOX DTXSID6024204

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-230
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.315 min

MS$FOCUSED_ION: BASE_PEAK 215.0964
MS$FOCUSED_ION: PRECURSOR_M/Z 215.0961
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 37848192
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 3.11.2

PK$SPLASH: splash10-014i-0090000000-8b532b236227c238c0c7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  84.0806 C5H10N+ 1 84.0808 -2.63
  89.0167 C2H5N2S+ 1 89.0168 -1.54
  97.0647 C6H9O+ 1 97.0648 -1.33
  114.9959 C3H3N2OS+ 1 114.9961 -1.13
  130.0682 C6H12NS+ 1 130.0685 -2.06
  131.0273 C4H7N2OS+ 1 131.0274 -0.44
  145.0542 C4H9N4S+ 1 145.0542 -0.03
  171.0585 C7H11N2OS+ 1 171.0587 -1.2
  186.0819 C8H14N2OS+ 1 186.0821 -1.17
  187.1011 C7H15N4S+ 1 187.1012 -0.76
  215.0959 C8H15N4OS+ 1 215.0961 -1.08
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  84.0806 21185.6 2
  89.0167 29149.5 3
  97.0647 10357.6 1
  114.9959 27991.7 3
  130.0682 12498.7 1
  131.0273 27167.6 3
  145.0542 12802.9 1
  171.0585 17266.6 2
  186.0819 55083.1 6
  187.1011 427040.5 53
  215.0959 7909579 999
//