ACCESSION: MSBNK-Eawag-EQ01124307
RECORD_TITLE: Ethiofencarb; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-004i-9100000000-771041e6221ccad088bf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.015 C4H2+ 1 50.0151 -1.33
  51.0229 C4H3+ 1 51.0229 -0.26
  53.0386 C4H5+ 1 53.0386 -0.17
  55.0178 C3H3O+ 1 55.0178 -0.35
  58.0287 C2H4NO+ 1 58.0287 0.12
  77.0386 C6H5+ 1 77.0386 -0.34
  78.0467 C6H6+ 1 78.0464 3.22
  79.0542 C6H7+ 1 79.0542 -0.45
  81.0334 C5H5O+ 1 81.0335 -0.52
  94.0411 C6H6O+ 1 94.0413 -2.33
  95.0491 C6H7O+ 1 95.0491 -0.35
  107.0491 C7H7O+ 1 107.0491 -0.35
  109.0646 C7H9O+ 1 109.0648 -1.64
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  50.015 341538 11
  51.0229 4589027.5 161
  53.0386 7333629.5 257
  55.0178 332078.8 11
  58.0287 2059074.2 72
  77.0386 28470658 999
  78.0467 186888.4 6
  79.0542 17027944 597
  81.0334 517114.7 18
  94.0411 789804.8 27
  95.0491 7527107 264
  107.0491 12082357 423
  109.0646 213196.6 7
//