ACCESSION: MSBNK-LCSB-LU045806
RECORD_TITLE: Thidiazuron; 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 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 8063
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8061
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 15.561 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 5556990.5
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$SPLASH: splash10-0udi-7900000000-56d21f16c1709a624098
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 2.06
  51.023 C4H3+ 1 51.0229 0.9
  53.0386 C4H5+ 1 53.0386 1.3
  59.9903 CH2NS+ 1 59.9902 0.44
  61.0105 C2H5S+ 1 61.0106 -2.64
  65.0386 C5H5+ 1 65.0386 0.45
  71.9902 C2H2NS+ 1 71.9902 -0.17
  72.9981 C2H3NS+ 1 72.9981 -0.27
  74.0058 C2H4NS+ 1 74.0059 -1.36
  77.0386 C6H5+ 1 77.0386 -0.23
  91.0543 C7H7+ 1 91.0542 0.52
  92.0495 C6H6N+ 1 92.0495 0.4
  94.0652 C6H8N+ 1 94.0651 0.68
  95.0492 C6H7O+ 2 95.0491 0.42
  102.0121 C2H4N3S+ 2 102.012 0.5
  105.0448 C6H5N2+ 1 105.0447 0.7
  120.0443 C7H6NO+ 2 120.0444 -0.45
  124.0758 C5H8N4+ 1 124.0743 11.81
  127.9913 C3H2N3OS+ 1 127.9913 0.27
  130.9819 C7HNS+ 1 130.9824 -3.82
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  50.0152 2071.9 3
  51.023 9050.6 15
  53.0386 39470.8 68
  59.9903 81797.4 141
  61.0105 2802.7 4
  65.0386 24520.8 42
  71.9902 82844.8 142
  72.9981 37108.7 64
  74.0058 9458.1 16
  77.0386 15333.4 26
  91.0543 11393.9 19
  92.0495 108052.7 186
  94.0652 50132.6 86
  95.0492 117145 202
  102.0121 578774.8 999
  105.0448 46565.6 80
  120.0443 11657.4 20
  124.0758 3034 5
  127.9913 94161.9 162
  130.9819 15853.9 27
//