ACCESSION: MSBNK-LCSB-LU055704
RECORD_TITLE: Tebuthiuron; LC-ESI-QFT; MS2; CE: 60; 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 8086
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8082
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 17245999.125
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$SPLASH: splash10-00xr-2900000000-a97904389aa8ffad31bc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0543 C4H7+ 1 55.0542 0.44
  56.0494 C3H6N+ 1 56.0495 -0.86
  57.0447 C2H5N2+ 1 57.0447 -0.3
  57.0698 C4H9+ 1 57.0699 -0.53
  58.0287 C2H4NO+ 1 58.0287 -1.22
  58.0651 C3H8N+ 1 58.0651 -0.64
  58.9949 C2H3S+ 1 58.995 -1.26
  59.9902 CH2NS+ 1 59.9902 -0.2
  61.0106 C2H5S+ 1 61.0106 -0.83
  62.0059 CH4NS+ 1 62.0059 -0.6
  65.0386 C5H5+ 1 65.0386 0.57
  69.0698 C5H9+ 1 69.0699 -0.77
  71.0603 C3H7N2+ 1 71.0604 -1.04
  72.0808 C4H10N+ 1 72.0808 0.49
  73.0105 C3H5S+ 1 73.0106 -1.67
  74.0058 C2H4NS+ 1 74.0059 -1.05
  75.001 CH3N2S+ 1 75.0011 -1.74
  82.0652 C5H8N+ 1 82.0651 0.47
  83.0728 C5H9N+ 1 83.073 -1.41
  84.0807 C5H10N+ 1 84.0808 -0.45
  84.9855 C2HN2S+ 1 84.9855 -0.39
  88.0216 C3H6NS+ 1 88.0215 0.18
  89.0168 C2H5N2S+ 1 89.0168 -0.46
  99.0262 C5H7S+ 1 99.0263 -0.59
  99.0916 C5H11N2+ 1 99.0917 -0.45
  101.0419 C5H9S+ 1 101.0419 -0.37
  108.0681 C6H8N2+ 1 108.0682 -0.76
  116.0277 C3H6N3S+ 2 116.0277 -0.36
  124.087 C6H10N3+ 2 124.0869 0.41
  129.0354 C4H7N3S+ 2 129.0355 -0.55
  131.0638 C5H11N2S+ 1 131.0637 0.65
  141.048 C6H9N2S+ 1 141.0481 -0.73
  142.0433 C5H8N3S+ 2 142.0433 -0.15
  156.059 C6H10N3S+ 2 156.059 -0.28
  157.0668 C6H11N3S+ 2 157.0668 -0.06
  170.0746 C7H12N3S+ 2 170.0746 -0.01
  172.0902 C7H14N3S+ 2 172.0903 -0.68
  229.1118 C9H17N4OS+ 1 229.1118 0.22
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  55.0543 13172.8 1
  56.0494 18475.5 2
  57.0447 409651.7 61
  57.0698 358942.5 53
  58.0287 11375.4 1
  58.0651 14338.1 2
  58.9949 17771.7 2
  59.9902 44595.5 6
  61.0106 7277.6 1
  62.0059 786891.2 118
  65.0386 9237.9 1
  69.0698 59252.3 8
  71.0603 9399.4 1
  72.0808 12710.8 1
  73.0105 8022.6 1
  74.0058 488606 73
  75.001 11129.2 1
  82.0652 18160.1 2
  83.0728 7314.1 1
  84.0807 28518.8 4
  84.9855 14040 2
  88.0216 59962.4 8
  89.0168 1307708.8 196
  99.0262 12866.2 1
  99.0916 30094.6 4
  101.0419 78043.7 11
  108.0681 9715.1 1
  116.0277 4519099 677
  124.087 6961.7 1
  129.0354 11946.5 1
  131.0638 9682.8 1
  141.048 101612.8 15
  142.0433 75538.6 11
  156.059 36471.7 5
  157.0668 1075230.8 161
  170.0746 8440.6 1
  172.0902 6661026.5 999
  229.1118 18026.6 2
//