ACCESSION: MSBNK-Eawag-EQ01124308
RECORD_TITLE: Ethiofencarb; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-0fb9-9000000000-94a0e4df0a6c063f01b4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 -0.72
  51.0229 C4H3+ 1 51.0229 -0.41
  53.0386 C4H5+ 1 53.0386 -0.39
  55.0179 C3H3O+ 1 55.0178 1.31
  58.0287 C2H4NO+ 1 58.0287 -0.53
  77.0385 C6H5+ 1 77.0386 -0.54
  78.0461 C6H6+ 1 78.0464 -3.43
  79.0542 C6H7+ 1 79.0542 -0.54
  81.0335 C5H5O+ 1 81.0335 -0.43
  94.0416 C6H6O+ 1 94.0413 2.54
  95.0491 C6H7O+ 1 95.0491 -0.43
  107.0493 C7H7O+ 1 107.0491 1.14
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  50.0151 1431571.4 44
  51.0229 16933580 522
  53.0386 8547617 263
  55.0179 679029.6 20
  58.0287 2447232.2 75
  77.0385 32385922 999
  78.0461 457695.9 14
  79.0542 6211359 191
  81.0335 525238.4 16
  94.0416 775042.2 23
  95.0491 8797288 271
  107.0493 2181855.2 67
//