ACCESSION: MSBNK-LCSB-LU055703
RECORD_TITLE: Tebuthiuron; LC-ESI-QFT; MS2; CE: 45; 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 557
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 8128
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8126
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Tebuthiuron
CH$NAME: 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,3-dimethylurea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₆N₄OS
CH$EXACT_MASS: 228.1045
CH$SMILES: CNC(=O)N(C)C1=NN=C(S1)C(C)(C)C
CH$IUPAC: InChI=1S/C9H16N4OS/c1-9(2,3)6-11-12-8(15-6)13(5)7(14)10-4/h1-5H3,(H,10,14)
CH$LINK: CAS 34014-18-1
CH$LINK: CHEBI 81745
CH$LINK: KEGG C18436
CH$LINK: PUBCHEM CID:5383
CH$LINK: INCHIKEY HBPDKDSFLXWOAE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5190

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 15.522 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 229.1118
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 17575748.5
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$SPLASH: splash10-00di-0900000000-82c8f9349b77d0d79491
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0446 C2H5N2+ 1 57.0447 -1.5
  57.0698 C4H9+ 1 57.0699 -2
  62.0058 CH4NS+ 1 62.0059 -1.28
  69.0698 C5H9+ 1 69.0699 -1.65
  74.0058 C2H4NS+ 1 74.0059 -1.67
  89.0167 C2H5N2S+ 1 89.0168 -0.8
  99.0916 C5H11N2+ 1 99.0917 -0.45
  101.0419 C5H9S+ 1 101.0419 -0.52
  116.0276 C3H6N3S+ 2 116.0277 -0.62
  141.0479 C6H9N2S+ 1 141.0481 -1.7
  157.0668 C6H11N3S+ 2 157.0668 -0.15
  172.0901 C7H14N3S+ 2 172.0903 -1.04
  229.1117 C9H17N4OS+ 1 229.1118 -0.44
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  57.0446 84488.4 5
  57.0698 102374.3 7
  62.0058 159985.9 10
  69.0698 30120 2
  74.0058 76102.3 5
  89.0167 607742.6 41
  99.0916 28640.6 1
  101.0419 16064.8 1
  116.0276 1753147.4 120
  141.0479 58997.3 4
  157.0668 400185 27
  172.0901 14557050 999
  229.1117 606397.2 41
//