ACCESSION: MSBNK-LCSB-LU064401
RECORD_TITLE: Metribuzin; LC-ESI-QFT; MS2; CE: 15; 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 8018
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8016
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 11974734.375
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$SPLASH: splash10-014i-0090000000-32112e7bbde0f7a70a31
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0698 C4H9+ 1 57.0699 -1.53
  74.006 C2H4NS+ 1 74.0059 1.43
  82.0651 C5H8N+ 1 82.0651 0.01
  84.0808 C5H10N+ 1 84.0808 -0.18
  89.0167 C2H5N2S+ 1 89.0168 -1.49
  89.0419 C4H9S+ 1 89.0419 -0.18
  97.0648 C6H9O+ 2 97.0648 0.23
  114.9959 C3H3N2OS+ 1 114.9961 -1.01
  130.0684 C6H12NS+ 1 130.0685 -0.92
  131.0273 C4H7N2OS+ 1 131.0274 -0.34
  145.0541 C4H9N4S+ 2 145.0542 -0.81
  167.0927 C7H11N4O+ 1 167.0927 -0.08
  171.0585 C7H11N2OS+ 1 171.0587 -0.76
  186.082 C8H14N2OS+ 1 186.0821 -0.96
  187.1011 C7H15N4S+ 1 187.1012 -0.54
  200.0728 C7H12N4OS+ 1 200.0726 0.89
  215.0959 C8H15N4OS+ 1 215.0961 -1.07
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  57.0698 42040.3 4
  74.006 13788.2 1
  82.0651 20900.1 2
  84.0808 55460.6 5
  89.0167 35990.4 3
  89.0419 10151.5 1
  97.0648 23508.6 2
  114.9959 45606.4 4
  130.0684 21075.2 2
  131.0273 40159.6 4
  145.0541 27271.6 2
  167.0927 17505.7 1
  171.0585 11322.7 1
  186.082 63214.4 6
  187.1011 342250 35
  200.0728 13573.8 1
  215.0959 9676209 999
//