ACCESSION: MSBNK-Athens_Univ-AU313004
RECORD_TITLE: Metribuzin; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 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$FOCUSED_ION: BASE_PEAK 215.0958
MS$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$SPLASH: splash10-053r-0900000000-c1e95434585878cbd359
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  125.0688 C6H9N2O+ 1 125.0709 -16.76
  130.0294 C8H4NO+ 4 130.0287 4.8
  131.0378 C3H7N4S+ 4 131.0386 -5.81
  139.032 C6H7N2S+ 1 139.0324 -3.46
  139.0981 C6H11N4+ 3 139.0978 2.32
  140.0398 C6H8N2S+ 1 140.0403 -3.57
  141.0355 C5H7N3S+ 2 141.0355 0.17
  143.0623 C6H11N2S+ 1 143.0637 -9.97
  145.0533 C4H9N4S+ 3 145.0542 -6.37
  153.0767 C6H9N4O+ 1 153.0771 -2.71
  154.0425 C6H8N3S+ 2 154.0433 -5.78
  155.053 C8H11OS+ 2 155.0525 2.87
  155.0657 C7H11N2S+ 1 155.0637 12.89
  156.0581 C6H10N3S+ 2 156.059 -5.48
  157.056 C7H11NOS+ 2 157.0556 2.82
  170.0717 C7H12N3S+ 1 170.0746 -17.16
  171.0588 C7H11N2OS+ 1 171.0587 0.66
  172.0613 C8H6N5+ 2 172.0618 -2.47
  172.0771 C6H12N4S+ 2 172.0777 -3.44
  182.0365 C7H8N3OS+ 1 182.0383 -9.91
  183.0424 C7H9N3OS+ 1 183.0461 -19.86
  184.0531 C7H10N3OS+ 1 184.0539 -4.51
  185.0575 C7H11N3OS+ 1 185.0617 -22.94
  187.101 C7H15N4S+ 1 187.1012 -0.87
  215.0948 C8H15N4OS+ 1 215.0961 -5.96
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  125.0688 424 163
  130.0294 936 361
  131.0378 2260 873
  139.032 680 262
  139.0981 408 157
  140.0398 1092 422
  141.0355 632 244
  143.0623 368 142
  145.0533 1684 651
  153.0767 520 201
  154.0425 744 287
  155.053 336 129
  155.0657 412 159
  156.0581 2584 999
  157.056 388 150
  170.0717 324 125
  171.0588 1424 550
  172.0613 312 120
  172.0771 408 157
  182.0365 452 174
  183.0424 392 151
  184.0531 1908 737
  185.0575 312 120
  187.101 1660 641
  215.0948 336 129
//