ACCESSION: MSBNK-UFZ-WANA009011C9CFPH
RECORD_TITLE: Metribuzin; LC-ESI-ITFT; MS2; CE: 40%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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$SPLASH: splash10-014i-0390000000-53fc4981e5bd251f9f3a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.0056 CH4NS+ 1 62.0059 -4.23
  69.0081 C2HN2O+ 1 69.0083 -2.97
  69.0697 C5H9+ 1 69.0699 -2.73
  74.0058 C2H4NS+ 1 74.0059 -1.89
  76.0214 C2H6NS+ 1 76.0215 -1.47
  82.065 C5H8N+ 1 82.0651 -1.42
  84.0807 C5H10N+ 1 84.0808 -1.27
  87.001 C2H3N2S+ 1 87.0011 -1.37
  89.0167 C2H5N2S+ 1 89.0168 -1.08
  89.042 C4H9S+ 1 89.0419 0.66
  97.0647 C6H9O+ 1 97.0648 -0.82
  99.0915 C5H11N2+ 1 99.0917 -1.7
  104.0275 C2H6N3S+ 1 104.0277 -1.59
  110.06 C6H8NO+ 1 110.06 -0.46
  114.996 C3H3N2OS+ 1 114.9961 -0.95
  127.0864 C6H11N2O+ 1 127.0866 -1.12
  130.0684 C6H12NS+ 1 130.0685 -1.12
  131.0273 C4H7N2OS+ 1 131.0274 -0.67
  131.0385 C3H7N4S+ 1 131.0386 -0.81
  132.0223 C3H6N3OS+ 1 132.0226 -2.26
  139.0865 C7H11N2O+ 1 139.0866 -0.88
  140.1056 C6H12N4+ 1 140.1056 -0.25
  145.0541 C4H9N4S+ 1 145.0542 -0.68
  157.0428 C6H9N2OS+ 1 157.043 -1.36
  167.0926 C7H11N4O+ 1 167.0927 -0.84
  171.0585 C7H11N2OS+ 1 171.0587 -1.11
  172.0667 C7H12N2OS+ 1 172.0665 1.38
  172.0776 C6H12N4S+ 1 172.0777 -0.94
  184.054 C7H10N3OS+ 1 184.0539 0.65
  186.0821 C8H14N2OS+ 1 186.0821 -0.01
  187.1011 C7H15N4S+ 1 187.1012 -0.5
  200.0727 C7H12N4OS+ 1 200.0726 0.24
  215.0959 C8H15N4OS+ 1 215.0961 -0.74
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  62.0056 45244 3
  69.0081 16141.3 1
  69.0697 50443.3 3
  74.0058 64727.6 4
  76.0214 49945.1 3
  82.065 70392 5
  84.0807 285798.8 21
  87.001 63209.5 4
  89.0167 232409.6 17
  89.042 26811.6 2
  97.0647 113344.5 8
  99.0915 26453.8 2
  104.0275 44514.2 3
  110.06 15962.4 1
  114.996 210993.6 15
  127.0864 15071.8 1
  130.0684 45653.5 3
  131.0273 178201.8 13
  131.0385 75467.3 5
  132.0223 25566.5 1
  139.0865 13708.3 1
  140.1056 17870.8 1
  145.0541 102017.1 7
  157.0428 31996.3 2
  167.0926 25138.8 1
  171.0585 146373.4 11
  172.0667 26594.8 2
  172.0776 15950.2 1
  184.054 27090.9 2
  186.0821 366348 27
  187.1011 4213222.5 319
  200.0727 24088.4 1
  215.0959 13187882 999
//