ACCESSION: MSBNK-Eawag-EQ01136102
RECORD_TITLE: Etridiazole; LC-ESI-QFT; MS2; CE: 30%; 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 11361

CH$NAME: Etridiazole
CH$NAME: 5-ethoxy-3-(trichloromethyl)-1,2,4-thiadiazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₅H₅Cl₃N₂OS
CH$EXACT_MASS: 245.9188
CH$SMILES: CCOC1=NC(=NS1)C(Cl)(Cl)Cl
CH$IUPAC: InChI=1S/C5H5Cl3N2OS/c1-2-11-4-9-3(10-12-4)5(6,7)8/h2H2,1H3
CH$LINK: CAS 2593-15-9
CH$LINK: CHEBI 81761
CH$LINK: KEGG C18460
CH$LINK: PUBCHEM CID:17432
CH$LINK: INCHIKEY KQTVWCSONPJJPE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 16489

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-273
AC$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 10.269 min

MS$FOCUSED_ION: BASE_PEAK 243.0635
MS$FOCUSED_ION: PRECURSOR_M/Z 246.9261
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$SPLASH: splash10-0159-0590000000-95aa66fa11bd7fdf683f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  182.9179 C3HCl2N2OS+ 1 182.9181 -1.01
  218.8946 C3H2Cl3N2OS+ 1 218.8948 -0.76
  246.926 C5H6Cl3N2OS+ 1 246.9261 -0.35
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  182.9179 168840 627
  218.8946 268950 999
  246.926 19889.6 73
//