ACCESSION: MSBNK-Eawag-EQ01124408
RECORD_TITLE: Ethiofencarb-Sulfone; 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 11244

CH$NAME: Ethiofencarb-Sulfone
CH$NAME: Phenol, 2-((ethylsulfonyl)methyl)-, methylcarbamate
CH$NAME: [2-(ethylsulfonylmethyl)phenyl] N-methylcarbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₅NO₄S
CH$EXACT_MASS: 257.0722
CH$SMILES: CCS(=O)(=O)CC1=CC=CC=C1OC(=O)NC
CH$IUPAC: InChI=1S/C11H15NO4S/c1-3-17(14,15)8-9-6-4-5-7-10(9)16-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13)
CH$LINK: CAS 5427-28-1
CH$LINK: CHEBI 174373
CH$LINK: PUBCHEM CID:119490
CH$LINK: INCHIKEY IOPTXXRNXCPJGO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 106713

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-284
AC$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 3.501 min

MS$FOCUSED_ION: BASE_PEAK 201.058
MS$FOCUSED_ION: PRECURSOR_M/Z 258.0795
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$SPLASH: splash10-0fb9-9000000000-ead3f1ca36a055ab06b0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.35
  51.0229 C4H3+ 1 51.0229 -0.26
  53.0386 C4H5+ 1 53.0386 -0.1
  55.0178 C3H3O+ 1 55.0178 -0.77
  58.0286 C2H4NO+ 1 58.0287 -2.18
  77.0385 C6H5+ 1 77.0386 -0.44
  78.0462 C6H6+ 1 78.0464 -1.96
  79.0542 C6H7+ 1 79.0542 -0.54
  81.0335 C5H5O+ 1 81.0335 -0.33
  94.0414 C6H6O+ 1 94.0413 1.16
  95.0491 C6H7O+ 1 95.0491 -0.35
  107.0491 C7H7O+ 1 107.0491 -0.35
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  50.0151 1015891.2 47
  51.0229 10158923 471
  53.0386 5911909.5 274
  55.0178 343668.8 15
  58.0286 582338.1 27
  77.0385 21522386 999
  78.0462 235044.2 10
  79.0542 4770446.5 221
  81.0335 444802 20
  94.0414 454610.7 21
  95.0491 5755474 267
  107.0491 2117864.8 98
//