ACCESSION: MSBNK-Eawag-EQ01124509
RECORD_TITLE: Ethiofencarb Sulfoxide; 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 11245

CH$NAME: Ethiofencarb Sulfoxide
CH$NAME: 2-(Ethylsulfinylmethyl)phenyl methylcarbamate
CH$NAME: [2-(ethylsulfinylmethyl)phenyl] N-methylcarbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₅NO₃S
CH$EXACT_MASS: 241.0773
CH$SMILES: CCS(=O)CC1=CC=CC=C1OC(=O)NC
CH$IUPAC: InChI=1S/C11H15NO3S/c1-3-16(14)8-9-6-4-5-7-10(9)15-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13)
CH$LINK: CAS 53380-22-6
CH$LINK: CHEBI 172480
CH$LINK: PUBCHEM CID:3035207
CH$LINK: INCHIKEY OMOLDRXZKFFGJI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2299504

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-268
AC$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 3.584 min

MS$FOCUSED_ION: BASE_PEAK 242.0845
MS$FOCUSED_ION: PRECURSOR_M/Z 242.0845
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$SPLASH: splash10-0ufr-9000000000-950268ea7a6028c5e377
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 -0.42
  51.0229 C4H3+ 1 51.0229 -0.03
  53.0386 C4H5+ 1 53.0386 0.04
  55.0179 C3H3O+ 1 55.0178 0.83
  58.0287 C2H4NO+ 1 58.0287 -0.53
  77.0386 C6H5+ 1 77.0386 -0.04
  78.0466 C6H6+ 1 78.0464 3.03
  79.0543 C6H7+ 1 79.0542 0.33
  81.0334 C5H5O+ 1 81.0335 -0.52
  94.0416 C6H6O+ 1 94.0413 2.54
  95.0491 C6H7O+ 1 95.0491 0.05
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  50.0151 6512074 139
  51.0229 46742500 999
  53.0386 13800477 294
  55.0179 830800.9 17
  58.0287 2165727.2 46
  77.0386 40581860 867
  78.0466 708431.1 15
  79.0543 3903911.2 83
  81.0334 1091240.4 23
  94.0416 1285330 27
  95.0491 11647449 248
//