ACCESSION: MSBNK-LCSB-LU055706
RECORD_TITLE: Tebuthiuron; LC-ESI-QFT; MS2; CE: 90; 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 8040
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8038
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 13635928.625
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$SPLASH: splash10-0ck9-9500000000-1f799d733e1fe02c2ff5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0023 C3HO+ 1 53.0022 1.17
  54.0339 C3H4N+ 1 54.0338 0.56
  55.0291 C2H3N2+ 1 55.0291 0.2
  55.0542 C4H7+ 1 55.0542 -0.39
  56.0495 C3H6N+ 1 56.0495 0.44
  57.0447 C2H5N2+ 1 57.0447 0.37
  57.0699 C4H9+ 1 57.0699 -0.13
  57.9746 CNS+ 1 57.9746 -0.41
  58.0287 C2H4NO+ 1 58.0287 0.03
  58.0652 C3H8N+ 1 58.0651 0.54
  58.9825 CHNS+ 1 58.9824 1.18
  58.995 C2H3S+ 1 58.995 0.04
  59.9902 CH2NS+ 1 59.9902 -0.14
  61.0107 C2H5S+ 1 61.0106 0.11
  62.0059 CH4NS+ 1 62.0059 -0.11
  65.0386 C5H5+ 1 65.0386 -0.37
  67.0542 C5H7+ 1 67.0542 -0.13
  68.0493 C4H6N+ 1 68.0495 -2.16
  69.0698 C5H9+ 1 69.0699 -0.77
  70.0651 C4H8N+ 1 70.0651 -0.2
  71.0604 C3H7N2+ 1 71.0604 0.14
  72.0808 C4H10N+ 1 72.0808 0.81
  72.998 C2H3NS+ 1 72.9981 -0.38
  73.0106 C3H5S+ 1 73.0106 -0.2
  74.0059 C2H4NS+ 1 74.0059 -0.53
  75.0011 CH3N2S+ 1 75.0011 -0.01
  75.0262 C3H7S+ 1 75.0263 -1.2
  82.04 C3H4N3+ 1 82.04 -0.2
  82.0651 C5H8N+ 1 82.0651 0.1
  83.073 C5H9N+ 1 83.073 0.15
  84.0808 C5H10N+ 1 84.0808 0.19
  84.9855 C2HN2S+ 1 84.9855 0.51
  87.0262 C4H7S+ 1 87.0263 -0.92
  88.0216 C3H6NS+ 1 88.0215 0.18
  89.0168 C2H5N2S+ 1 89.0168 -0.03
  99.0262 C5H7S+ 1 99.0263 -0.82
  100.0215 C4H6NS+ 1 100.0215 -0.83
  101.0294 C4H7NS+ 1 101.0294 0.04
  101.042 C5H9S+ 1 101.0419 0.61
  116.0277 C3H6N3S+ 2 116.0277 0.04
  124.0867 C6H10N3+ 2 124.0869 -1.55
  129.0355 C4H7N3S+ 2 129.0355 0.16
  141.0482 C6H9N2S+ 1 141.0481 0.57
  142.0434 C5H8N3S+ 2 142.0433 0.39
  156.059 C6H10N3S+ 2 156.059 -0.08
  157.0669 C6H11N3S+ 2 157.0668 0.23
  172.0903 C7H14N3S+ 2 172.0903 -0.06
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  53.0023 26395.2 9
  54.0339 8065.9 2
  55.0291 5487 2
  55.0542 37170.6 13
  56.0495 39822.4 14
  57.0447 1484962.6 541
  57.0699 795942.1 290
  57.9746 5821.8 2
  58.0287 47926.7 17
  58.0652 9126.3 3
  58.9825 7467.5 2
  58.995 129552.5 47
  59.9902 81518.5 29
  61.0107 15293.1 5
  62.0059 1637609.1 597
  65.0386 48637.2 17
  67.0542 44027.2 16
  68.0493 13060.8 4
  69.0698 25761.2 9
  70.0651 9612 3
  71.0604 9515 3
  72.0808 14925.5 5
  72.998 17609.6 6
  73.0106 18852.6 6
  74.0059 1991654.2 726
  75.0011 65617.8 23
  75.0262 7673.6 2
  82.04 10710.4 3
  82.0651 25831.9 9
  83.073 15823.1 5
  84.0808 37927.5 13
  84.9855 42265.1 15
  87.0262 6671.6 2
  88.0216 84169.1 30
  89.0168 552861.9 201
  99.0262 13885.9 5
  100.0215 23851.3 8
  101.0294 11875.6 4
  101.042 114367.2 41
  116.0277 2738574 999
  124.0867 14997.6 5
  129.0355 46455.8 16
  141.0482 13861.1 5
  142.0434 625642.6 228
  156.059 407994.2 148
  157.0669 550599.4 200
  172.0903 277299.8 101
//