ACCESSION: MSBNK-Eawag-EQ01124309
RECORD_TITLE: Ethiofencarb; 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 11243

CH$NAME: Ethiofencarb
CH$NAME: [2-(ethylsulfanylmethyl)phenyl] N-methylcarbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₅NO₂S
CH$EXACT_MASS: 225.0823
CH$SMILES: CCSCC1=CC=CC=C1OC(=O)NC
CH$IUPAC: InChI=1S/C11H15NO2S/c1-3-15-8-9-6-4-5-7-10(9)14-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13)
CH$LINK: CAS 56730-58-6
CH$LINK: CHEBI 38483
CH$LINK: KEGG C18649
CH$LINK: PUBCHEM CID:34766
CH$LINK: INCHIKEY HEZNVIYQEUHLNI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 31991

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-252
AC$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 6.393 min

MS$FOCUSED_ION: BASE_PEAK 107.049
MS$FOCUSED_ION: PRECURSOR_M/Z 226.0896
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$SPLASH: splash10-0ufr-9000000000-34170c34cd9b4ab1a2d3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 -0.57
  51.0229 C4H3+ 1 51.0229 -0.33
  53.0386 C4H5+ 1 53.0386 -0.25
  55.018 C3H3O+ 1 55.0178 3.32
  58.0288 C2H4NO+ 1 58.0287 0.85
  77.0386 C6H5+ 1 77.0386 -0.24
  78.0465 C6H6+ 1 78.0464 1.85
  79.0542 C6H7+ 1 79.0542 -0.45
  94.0412 C6H6O+ 1 94.0413 -1.6
  95.0491 C6H7O+ 1 95.0491 -0.03
  107.0493 C7H7O+ 1 107.0491 1.93
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  50.0151 2639344.8 166
  51.0229 15814404 999
  53.0386 3999473.2 252
  55.018 245077.1 15
  58.0288 1269764.5 80
  77.0386 12425397 784
  78.0465 270344.2 17
  79.0542 933639.1 58
  94.0412 603754.7 38
  95.0491 3433452.8 216
  107.0493 151653.9 9
//