ACCESSION: MSBNK-LCSB-LU064402
RECORD_TITLE: Metribuzin; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 644
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8016
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8014
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

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$EXACT_MASS: 214.0888
CH$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

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.295 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 215.0961
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 11855986.75
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 2.99.2

PK$SPLASH: splash10-014i-0290000000-9c4355fb691c0947cee8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 -0.26
  58.04 CH4N3+ 1 58.04 0.57
  61.0106 C2H5S+ 1 61.0106 -1.45
  62.0059 CH4NS+ 1 62.0059 -0.48
  69.0698 C5H9+ 1 69.0699 -1.43
  74.0057 C2H4NS+ 1 74.0059 -2.8
  76.0215 C2H6NS+ 1 76.0215 -0.56
  79.0212 C2H7OS+ 1 79.0212 0.01
  79.0541 C6H7+ 1 79.0542 -1.37
  82.0651 C5H8N+ 1 82.0651 -0.36
  83.0239 C3H3N2O+ 1 83.024 -0.63
  84.0808 C5H10N+ 1 84.0808 -0.09
  86.9899 C3H3OS+ 1 86.9899 -0.21
  87.0012 C2H3N2S+ 1 87.0011 0.19
  88.009 C2H4N2S+ 1 88.009 -0.05
  89.0168 C2H5N2S+ 1 89.0168 -0.2
  89.042 C4H9S+ 1 89.0419 0.08
  94.0651 C6H8N+ 1 94.0651 -0.78
  97.0648 C6H9O+ 2 97.0648 0.38
  99.0917 C5H11N2+ 1 99.0917 -0.14
  104.0277 C2H6N3S+ 2 104.0277 -0.39
  110.0601 C6H8NO+ 2 110.06 0.2
  111.0679 C6H9NO+ 2 111.0679 0.51
  112.0757 C6H10NO+ 2 112.0757 -0.07
  114.9961 C3H3N2OS+ 1 114.9961 0.05
  130.0686 C6H12NS+ 1 130.0685 0.61
  131.0274 C4H7N2OS+ 1 131.0274 0.13
  131.0386 C3H7N4S+ 2 131.0386 -0.24
  132.0226 C3H6N3OS+ 1 132.0226 -0.29
  139.0867 C7H11N2O+ 1 139.0866 0.5
  140.1056 C6H12N4+ 2 140.1056 -0.38
  145.0542 C4H9N4S+ 2 145.0542 -0.07
  155.0638 C7H11N2S+ 1 155.0637 0.47
  157.0431 C6H9N2OS+ 1 157.043 0.27
  167.0927 C7H11N4O+ 1 167.0927 -0.08
  169.1084 C7H13N4O+ 1 169.1084 -0.22
  171.0586 C7H11N2OS+ 1 171.0587 -0.13
  172.0665 C7H12N2OS+ 1 172.0665 -0.12
  183.046 C7H9N3OS+ 1 183.0461 -0.51
  186.0822 C8H14N2OS+ 1 186.0821 0.11
  187.1012 C7H15N4S+ 1 187.1012 0.11
  198.07 C8H12N3OS+ 1 198.0696 1.99
  200.0727 C7H12N4OS+ 1 200.0726 0.2
  215.096 C8H15N4OS+ 1 215.0961 -0.29
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  57.0699 99578.4 13
  58.04 30232.6 4
  61.0106 7371.9 1
  62.0059 19141.9 2
  69.0698 10262.4 1
  74.0057 29881.8 4
  76.0215 24772.1 3
  79.0212 20595.1 2
  79.0541 18131 2
  82.0651 49576.3 6
  83.0239 15377.7 2
  84.0808 167722.7 23
  86.9899 9783.2 1
  87.0012 27378.7 3
  88.009 7591.9 1
  89.0168 98744.2 13
  89.042 24568.6 3
  94.0651 9858.9 1
  97.0648 77257.4 10
  99.0917 22170.6 3
  104.0277 31540.4 4
  110.0601 15635.3 2
  111.0679 7396.2 1
  112.0757 9810.3 1
  114.9961 104453.4 14
  130.0686 41832.1 5
  131.0274 75395.6 10
  131.0386 17190.9 2
  132.0226 9239.3 1
  139.0867 8610.6 1
  140.1056 10848.6 1
  145.0542 68308 9
  155.0638 9307.6 1
  157.0431 8997.9 1
  167.0927 33281.2 4
  169.1084 7282.2 1
  171.0586 36789.6 5
  172.0665 8650.6 1
  183.046 10684.5 1
  186.0822 137143.4 18
  187.1012 982772.4 135
  198.07 8230.2 1
  200.0727 21398.9 2
  215.096 7248463.5 999
//