ACCESSION: MSBNK-UFZ-WANA0090155BE0PH
RECORD_TITLE: Metribuzin; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 8.276 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 52106540
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$SPLASH: splash10-000i-3920000000-2ddf13a6a22556c85bc5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.0056 CH4NS+ 1 62.0059 -4.72
  69.0081 C2HN2O+ 1 69.0083 -2.86
  69.0696 C5H9+ 1 69.0699 -3.94
  74.0056 C2H4NS+ 1 74.0059 -3.33
  76.0213 C2H6NS+ 1 76.0215 -3.27
  82.065 C5H8N+ 1 82.0651 -2.07
  83.0237 C3H3N2O+ 1 83.024 -4.01
  84.0806 C5H10N+ 1 84.0808 -2.63
  87.001 C2H3N2S+ 1 87.0011 -2.24
  89.0166 C2H5N2S+ 1 89.0168 -1.94
  89.0418 C4H9S+ 1 89.0419 -2.17
  97.0646 C6H9O+ 1 97.0648 -2.16
  99.0915 C5H11N2+ 1 99.0917 -1.7
  104.0275 C2H6N3S+ 1 104.0277 -1.95
  108.0679 C6H8N2+ 1 108.0682 -2.56
  110.0601 C6H8NO+ 1 110.06 0.1
  114.9958 C3H3N2OS+ 1 114.9961 -2.08
  130.0683 C6H12NS+ 1 130.0685 -1.83
  131.0272 C4H7N2OS+ 1 131.0274 -1.49
  131.0383 C3H7N4S+ 1 131.0386 -1.98
  132.0227 C3H6N3OS+ 1 132.0226 0.4
  140.1053 C6H12N4+ 1 140.1056 -2.54
  143.064 C6H11N2S+ 1 143.0637 1.51
  145.0539 C4H9N4S+ 1 145.0542 -2.05
  155.0637 C7H11N2S+ 1 155.0637 -0.54
  157.0426 C6H9N2OS+ 1 157.043 -2.34
  167.0924 C7H11N4O+ 1 167.0927 -1.94
  171.0583 C7H11N2OS+ 1 171.0587 -2.36
  172.0775 C6H12N4S+ 1 172.0777 -1.29
  183.046 C7H9N3OS+ 1 183.0461 -0.45
  184.0536 C7H10N3OS+ 1 184.0539 -1.68
  186.0819 C8H14N2OS+ 1 186.0821 -1.24
  187.1009 C7H15N4S+ 1 187.1012 -1.72
  200.0719 C7H12N4OS+ 1 200.0726 -3.65
  215.0958 C8H15N4OS+ 1 215.0961 -1.67
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  62.0056 256969.9 39
  69.0081 43673.1 6
  69.0696 147505 22
  74.0056 584108.8 89
  76.0213 162052.3 24
  82.065 218743.4 33
  83.0237 18959 2
  84.0806 1010769.8 154
  87.001 136204.5 20
  89.0166 503916.6 77
  89.0418 48205.5 7
  97.0646 221844.8 34
  99.0915 74865.5 11
  104.0275 180073.9 27
  108.0679 57467.3 8
  110.0601 45191.9 6
  114.9958 281658.2 43
  130.0683 28021.7 4
  131.0272 82557.3 12
  131.0383 942500.9 144
  132.0227 33027.2 5
  140.1053 51004 7
  143.064 41277 6
  145.0539 262040.4 40
  155.0637 31344.6 4
  157.0426 55578.9 8
  167.0924 22724.2 3
  171.0583 460860 70
  172.0775 108064.8 16
  183.046 40176.7 6
  184.0536 121683.8 18
  186.0819 277441.2 42
  187.1009 6517764 999
  200.0719 27785.5 4
  215.0958 2824442.8 432
//