ACCESSION: MSBNK-Eawag-EQ01131308
RECORD_TITLE: Thiazafluron; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-00di-9000000000-e945ae2a16cb417e019b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0291 C2H3N2+ 1 55.0291 0.38
  57.0447 C2H5N2+ 1 57.0447 -0.74
  57.9745 CNS+ 1 57.9746 -1.04
  58.0288 C2H4NO+ 1 58.0287 0.64
  58.9824 CHNS+ 1 58.9824 -1.07
  59.9901 CH2NS+ 1 59.9902 -1.99
  62.0059 CH4NS+ 1 62.0059 -0.05
  62.97 CFS+ 1 62.9699 1
  68.9946 CF3+ 1 68.9947 -0.37
  74.0058 C2H4NS+ 1 74.0059 -0.66
  91.0102 C2HF2N2+ 1 91.0102 -0.74
  111.0163 C2H2F3N2+ 1 111.0165 -1.41
  112.9666 C2F3S+ 1 112.9667 -1.04
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  55.0291 2390945.2 37
  57.0447 13794746 213
  57.9745 2235485.2 34
  58.0288 3596189 55
  58.9824 2929490.2 45
  59.9901 3143090 48
  62.0059 1458227.8 22
  62.97 1051571.4 16
  68.9946 16886654 261
  74.0058 64494700 999
  91.0102 1150382.5 17
  111.0163 802938.9 12
  112.9666 2712711.5 42
//