ACCESSION: MSBNK-Eawag-EQ01131309
RECORD_TITLE: Thiazafluron; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-0600-9000000000-35baf59969493eee1a29
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.029 C2H3N2+ 1 55.0291 -1.42
  57.0447 C2H5N2+ 1 57.0447 -0.67
  57.9747 CNS+ 1 57.9746 1.06
  58.0287 C2H4NO+ 1 58.0287 -0.48
  58.9824 CHNS+ 1 58.9824 -0.82
  59.9903 CH2NS+ 1 59.9902 0.49
  62.006 CH4NS+ 1 62.0059 1.68
  62.97 CFS+ 1 62.9699 1.78
  68.9946 CF3+ 1 68.9947 -0.59
  74.0059 C2H4NS+ 1 74.0059 -0.45
  112.9666 C2F3S+ 1 112.9667 -1.18
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  55.029 2508037 87
  57.0447 9535084 331
  57.9747 1227533.6 42
  58.0287 3140103.8 109
  58.9824 5717868.5 198
  59.9903 2979640.5 103
  62.006 472661.1 16
  62.97 1182544.4 41
  68.9946 17816204 618
  74.0059 28766350 999
  112.9666 1006221.8 34
//