ACCESSION: MSBNK-Eawag-EQ01124506
RECORD_TITLE: Ethiofencarb Sulfoxide; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0a4i-5900000000-65b0047e20cfe42d0535
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -0.93
  53.0385 C4H5+ 1 53.0386 -1.18
  58.0287 C2H4NO+ 1 58.0287 -0.86
  77.0386 C6H5+ 1 77.0386 -0.24
  79.0542 C6H7+ 1 79.0542 -0.45
  81.0332 C5H5O+ 1 81.0335 -4.1
  94.0413 C6H6O+ 1 94.0413 -0.06
  95.0491 C6H7O+ 1 95.0491 -0.75
  107.0491 C7H7O+ 1 107.0491 -0.49
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  51.0229 681680.8 4
  53.0385 4686364 33
  58.0287 1741469.8 12
  77.0386 20328010 144
  79.0542 48980408 347
  81.0332 491874.3 3
  94.0413 533231.5 3
  95.0491 5711851.5 40
  107.0491 140677728 999
//