ACCESSION: MSBNK-LCSB-LU045804
RECORD_TITLE: Thidiazuron; 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 458
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 8119
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8115
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Thidiazuron
CH$NAME: 1-phenyl-3-(thiadiazol-5-yl)urea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₈N₄OS
CH$EXACT_MASS: 220.0419
CH$SMILES: O=C(NC1=CN=NS1)NC1=CC=CC=C1
CH$IUPAC: InChI=1S/C9H8N4OS/c14-9(12-8-6-10-13-15-8)11-7-4-2-1-3-5-7/h1-6H,(H2,11,12,14)
CH$LINK: CAS 51707-55-2
CH$LINK: CHEBI 81977
CH$LINK: KEGG C18812
CH$LINK: PUBCHEM CID:40087
CH$LINK: INCHIKEY HFCYZXMHUIHAQI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 36635

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 15.561 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 221.0492
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4588650.5
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$SPLASH: splash10-0udi-1900000000-27d5bca208ef2a605774
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.72
  59.9902 CH2NS+ 1 59.9902 -0.65
  61.0106 C2H5S+ 1 61.0106 -0.08
  65.0387 C5H5+ 1 65.0386 1.5
  71.9902 C2H2NS+ 1 71.9902 -0.38
  72.998 C2H3NS+ 1 72.9981 -0.79
  74.0058 C2H4NS+ 1 74.0059 -0.95
  77.0386 C6H5+ 1 77.0386 0.36
  91.0543 C7H7+ 1 91.0542 0.52
  92.0495 C6H6N+ 1 92.0495 0.32
  94.0652 C6H8N+ 1 94.0651 0.43
  95.0492 C6H7O+ 2 95.0491 0.34
  102.0121 C2H4N3S+ 2 102.012 0.28
  105.0448 C6H5N2+ 1 105.0447 0.63
  120.0444 C7H6NO+ 2 120.0444 0.31
  127.9913 C3H2N3OS+ 1 127.9913 0.03
  130.9819 C7HNS+ 1 130.9824 -4.05
  144.9975 C8H3NS+ 1 144.9981 -3.72
  159.0132 C9H5NS+ 1 159.0137 -3.33
  161.0027 C7H3N3S+ 1 161.0042 -9.28
  221.0503 C9H9N4OS+ 1 221.0492 5.33
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  53.0386 9444.5 4
  59.9902 11325 5
  61.0106 4128 1
  65.0387 2788.7 1
  71.9902 39345.4 18
  72.998 5308.6 2
  74.0058 19051.9 8
  77.0386 2648.5 1
  91.0543 11227.7 5
  92.0495 56027.6 26
  94.0652 127234.8 59
  95.0492 24746.6 11
  102.0121 2135841 999
  105.0448 11208.1 5
  120.0444 51361.7 24
  127.9913 263863.2 123
  130.9819 15234.8 7
  144.9975 6158.3 2
  159.0132 5071.1 2
  161.0027 2640.9 1
  221.0503 2354.1 1
//