ACCESSION: MSBNK-CASMI_2016-SM838801
RECORD_TITLE: Metribuzin; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8388

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$EXACT_MASS: 214.08883
CH$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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.538 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 215.0959
MS$FOCUSED_ION: PRECURSOR_M/Z 215.0961
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-014i-1290000000-6a205a28be816ab3dc14
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.07 C4H9+ 1 57.0699 2.81
  58.0401 CH4N3+ 1 58.04 2.6
  59.9904 CH2NS+ 1 59.9902 1.93
  60.9982 CH3NS+ 1 60.9981 2.8
  62.006 CH4NS+ 1 62.0059 1.38
  69.0084 C2HN2O+ 1 69.0083 0.93
  69.0699 C5H9+ 1 69.0699 0.73
  74.0059 C2H4NS+ 1 74.0059 0.18
  76.0216 C2H6NS+ 1 76.0215 0.07
  79.0542 C6H7+ 1 79.0542 -0.63
  82.0651 C5H8N+ 1 82.0651 -0.13
  83.0239 C3H3N2O+ 1 83.024 -1.62
  84.0807 C5H10N+ 1 84.0808 -0.33
  86.9898 C3H3OS+ 1 86.9899 -0.76
  87.0011 C2H3N2S+ 1 87.0011 -0.35
  88.009 C2H4N2S+ 1 88.009 0.31
  89.0168 C2H5N2S+ 1 89.0168 -0.23
  89.042 C4H9S+ 1 89.0419 0.05
  97.0647 C6H9O+ 1 97.0648 -0.45
  99.0916 C5H11N2+ 1 99.0917 -1.09
  104.0276 C2H6N3S+ 1 104.0277 -0.6
  110.06 C6H8NO+ 1 110.06 -0.31
  112.0757 C6H10NO+ 1 112.0757 -0.22
  114.996 C3H3N2OS+ 1 114.9961 -0.4
  130.0687 C6H12NS+ 1 130.0685 1.35
  131.0274 C4H7N2OS+ 1 131.0274 0.48
  131.0385 C3H7N4S+ 1 131.0386 -0.47
  139.0864 C7H11N2O+ 1 139.0866 -1.15
  140.1055 C6H12N4+ 1 140.1056 -1.11
  143.0636 C6H11N2S+ 1 143.0637 -0.97
  145.0541 C4H9N4S+ 1 145.0542 -0.81
  155.051 C6H9N3S+ 1 155.0512 -1.04
  155.0637 C7H11N2S+ 1 155.0637 -0.17
  156.059 C6H10N3S+ 1 156.059 -0.13
  157.0429 C6H9N2OS+ 1 157.043 -0.75
  167.0925 C7H11N4O+ 1 167.0927 -1.46
  171.0586 C7H11N2OS+ 1 171.0587 -0.58
  172.0664 C7H12N2OS+ 1 172.0665 -0.73
  172.0774 C6H12N4S+ 1 172.0777 -1.81
  183.0461 C7H9N3OS+ 1 183.0461 -0.13
  184.0538 C7H10N3OS+ 1 184.0539 -0.36
  186.0821 C8H14N2OS+ 1 186.0821 -0.09
  187.1011 C7H15N4S+ 1 187.1012 -0.33
  200.0726 C7H12N4OS+ 1 200.0726 0.06
  215.0961 C8H15N4OS+ 1 215.0961 -0.04
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  57.07 6061107.5 18
  58.0401 8362405.5 25
  59.9904 1680250.5 5
  60.9982 385394.4 1
  62.006 2703025.2 8
  69.0084 1193434.9 3
  69.0699 1234581 3
  74.0059 5323191.5 16
  76.0216 1846179.4 5
  79.0542 431982 1
  82.0651 2175332.2 6
  83.0239 782008.1 2
  84.0807 9932880 30
  86.9898 577753.4 1
  87.0011 2582661 7
  88.009 604351.6 1
  89.0168 6781177 20
  89.042 1050025.4 3
  97.0647 3024131.5 9
  99.0916 948289.3 2
  104.0276 2037040.6 6
  110.06 729466.8 2
  112.0757 490369.3 1
  114.996 6081529 18
  130.0687 977531.1 2
  131.0274 3146171.5 9
  131.0385 7238869.5 21
  139.0864 628710.9 1
  140.1055 532406.1 1
  143.0636 435511.9 1
  145.0541 2553698.8 7
  155.051 386665.1 1
  155.0637 441196.9 1
  156.059 567459.2 1
  157.0429 805493.2 2
  167.0925 800382.6 2
  171.0586 5607594.5 17
  172.0664 471625.9 1
  172.0774 1061250.6 3
  183.0461 551193.7 1
  184.0538 1007145.8 3
  186.0821 6870961.5 20
  187.1011 62636860 190
  200.0726 541655.8 1
  215.0961 329261056 999
//