MassBank Record: MSBNK-Eawag-EQ01136101
ACCESSION: MSBNK-Eawag-EQ01136101
RECORD_TITLE: Etridiazole; LC-ESI-QFT; MS2; CE: 15%; 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 15 % (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$SPLASH: splash10-00kb-0090000000-c0f6822404fcf6428f4f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
182.9184 C3HCl2N2OS+ 1 182.9181 1.49
218.8947 C3H2Cl3N2OS+ 1 218.8948 -0.55
246.926 C5H6Cl3N2OS+ 1 246.9261 -0.35
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
182.9184 9432.3 31
218.8947 192362.5 638
246.926 301180.8 999
//