ACCESSION: MSBNK-Eawag-EQ01131307
RECORD_TITLE: Thiazafluron; LC-ESI-QFT; MS2; CE: 120%; 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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-267
AC$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 5.836 min

MS$FOCUSED_ION: BASE_PEAK 241.0364
MS$FOCUSED_ION: PRECURSOR_M/Z 241.0365
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$SPLASH: splash10-00di-9000000000-ec6d1bf2831d81cb3f8a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.029 C2H3N2+ 1 55.0291 -1
  56.0369 C2H4N2+ 1 56.0369 0.25
  57.0447 C2H5N2+ 1 57.0447 -0.87
  57.9745 CNS+ 1 57.9746 -2.16
  58.0287 C2H4NO+ 1 58.0287 -0.35
  58.9825 CHNS+ 1 58.9824 1.84
  59.9902 CH2NS+ 1 59.9902 -0.15
  62.0059 CH4NS+ 1 62.0059 -0.72
  68.9946 CF3+ 1 68.9947 -0.26
  74.0058 C2H4NS+ 1 74.0059 -0.66
  86.0057 C3H4NS+ 1 86.0059 -2.18
  91.0103 C2HF2N2+ 1 91.0102 0.52
  106.9765 C3HF2S+ 1 106.9762 2.9
  111.0163 C2H2F3N2+ 1 111.0165 -1.28
  112.9665 C2F3S+ 1 112.9667 -1.72
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  55.029 1884323.4 17
  56.0369 1224459.9 11
  57.0447 15097983 137
  57.9745 2431882 22
  58.0287 3905204 35
  58.9825 1325168.1 12
  59.9902 4389223 40
  62.0059 3316817.5 30
  68.9946 12546288 114
  74.0058 109532560 999
  86.0057 1045192.4 9
  91.0103 4929214.5 44
  106.9765 724519.3 6
  111.0163 3725403 33
  112.9665 6072640 55
//