ACCESSION: MSBNK-Athens_Univ-AU313002
RECORD_TITLE: Metribuzin; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2015.12.08
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 3130

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$EXACT_MASS: 214.0888321
CH$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$INSTRUMENT: Bruker maXis Impact
AC$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 6.9 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$FOCUSED_ION: BASE_PEAK 215.0956
MS$FOCUSED_ION: PRECURSOR_M/Z 215.0961
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$SPLASH: splash10-014i-0490000000-87a5db26d97f5e90d9c4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  130.0678 C6H12NS+ 1 130.0685 -5.46
  131.0265 C4H7N2OS+ 2 131.0274 -6.2
  131.0376 C3H7N4S+ 4 131.0386 -7.55
  145.0532 C4H9N4S+ 3 145.0542 -6.9
  153.0763 C6H9N4O+ 1 153.0771 -5.31
  155.0628 C7H11N2S+ 1 155.0637 -6.33
  167.0918 C7H11N4O+ 1 167.0927 -5.72
  171.0575 C7H11N2OS+ 1 171.0587 -6.8
  183.0449 C7H9N3OS+ 1 183.0461 -6.29
  184.0528 C7H10N3OS+ 1 184.0539 -6.26
  186.0808 C8H14N2OS+ 1 186.0821 -7.4
  187.1006 C7H15N4S+ 1 187.1012 -3.3
  188.1026 C5H12N6O2+ 1 188.1016 4.95
  189.0966 C7H15N4[34]S+ 1 189.0975 -4.79
  200.0724 C7H12N4OS+ 1 200.0726 -1.36
  215.0956 C8H15N4OS+ 1 215.0961 -2.55
  216.0983 C7[13]CH15N4OS+ 1 216.0984 -0.46
  217.0919 C6[13]C2H15N4OS+ 1 217.0932 -5.99
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  130.0678 3512 7
  131.0265 2792 6
  131.0376 6824 15
  145.0532 19200 42
  153.0763 2280 5
  155.0628 2892 6
  167.0918 3908 8
  171.0575 8252 18
  183.0449 3348 7
  184.0528 8728 19
  186.0808 8876 19
  187.1006 171880 381
  188.1026 13360 29
  189.0966 6412 14
  200.0724 4604 10
  215.0956 450216 999
  216.0983 35416 79
  217.0919 14352 31
//