ACCESSION: MSBNK-Eawag-EQ01131306
RECORD_TITLE: Thiazafluron; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-00di-9200000000-ce49f55f55eb2e717bd8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0368 C2H4N2+ 1 56.0369 -2.6
  57.0447 C2H5N2+ 1 57.0447 0
  57.9745 CNS+ 1 57.9746 -1.31
  58.0288 C2H4NO+ 1 58.0287 0.24
  59.9903 CH2NS+ 1 59.9902 0.55
  62.0058 CH4NS+ 1 62.0059 -1.03
  68.9947 CF3+ 1 68.9947 0.95
  74.0059 C2H4NS+ 1 74.0059 -0.45
  86.0062 C3H4NS+ 1 86.0059 3.06
  91.0101 C2HF2N2+ 1 91.0102 -0.91
  106.9763 C3HF2S+ 1 106.9762 1.04
  111.0164 C2H2F3N2+ 1 111.0165 -0.59
  112.9666 C2F3S+ 1 112.9667 -1.51
  142.9888 C2H2F3N2S+ 1 142.9885 1.57
  164.0088 C4H4F2N3S+ 1 164.0089 -0.39
  184.0152 C4H5F3N3S+ 1 184.0151 0.49
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  56.0368 1257507.8 9
  57.0447 10137581 75
  57.9745 1241281.2 9
  58.0288 2803014.8 20
  59.9903 2872385.2 21
  62.0058 3696315.8 27
  68.9947 3737519 27
  74.0059 134371328 999
  86.0062 1482140.2 11
  91.0101 19830208 147
  106.9763 1196978.4 8
  111.0164 13322209 99
  112.9666 5137878 38
  142.9888 2389055.2 17
  164.0088 6601181 49
  184.0152 13874363 103
//