ACCESSION: MSBNK-Eawag-EQ01131353
RECORD_TITLE: Thiazafluron; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]-
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11313

CH$NAME: Thiazafluron
CH$NAME: 1,3-dimethyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₇F₃N₄OS
CH$EXACT_MASS: 240.0293
CH$SMILES: CNC(=O)N(C)C1=NN=C(S1)C(F)(F)F
CH$IUPAC: InChI=1S/C6H7F3N4OS/c1-10-4(14)13(2)5-12-11-3(15-5)6(7,8)9/h1-2H3,(H,10,14)
CH$LINK: CAS 25366-23-8
CH$LINK: CHEBI 82215
CH$LINK: KEGG C19093
CH$LINK: PUBCHEM CID:32921
CH$LINK: INCHIKEY BBJPZPLAZVZTGR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 30487

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.846 min

MS$FOCUSED_ION: BASE_PEAK 182.0005
MS$FOCUSED_ION: PRECURSOR_M/Z 239.022
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1

PK$SPLASH: splash10-053r-0900000000-6af8e5fcf36734d49bf4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0301 C2H3N2- 1 55.0302 -1.06
  57.9757 CNS- 1 57.9757 -0.19
  71.9788 CN2S- 1 71.9788 0.25
  87.0022 C2H3N2S- 1 87.0022 -0.05
  109.0019 C2F3N2- 1 109.0019 0.12
  126.9709 C2F3NS- 1 126.9709 -0.09
  150.0285 C4H3F3N3- 1 150.0285 0.3
  166.9771 C3F3N3S- 1 166.9771 0.1
  182.0005 C4H3F3N3S- 1 182.0005 -0.16
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  55.0301 134427.4 8
  57.9757 2417576.5 160
  71.9788 80863.7 5
  87.0022 409368.3 27
  109.0019 10862129 720
  126.9709 1507532.6 99
  150.0285 661228.4 43
  166.9771 261360.7 17
  182.0005 15061044 999
//