ACCESSION: MSBNK-Eawag-EQ01124406
RECORD_TITLE: Ethiofencarb-Sulfone; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0a6r-5900000000-4b397f3d1feb06a2a835
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0231 C4H3+ 1 51.0229 3.11
  53.0386 C4H5+ 1 53.0386 0.04
  58.0287 C2H4NO+ 1 58.0287 -1.19
  77.0386 C6H5+ 1 77.0386 -0.14
  79.0542 C6H7+ 1 79.0542 -0.16
  94.0416 C6H6O+ 1 94.0413 3.43
  95.0491 C6H7O+ 1 95.0491 -0.35
  107.0491 C7H7O+ 1 107.0491 -0.21
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  51.0231 456644.2 10
  53.0386 1801508.4 42
  58.0287 534524.9 12
  77.0386 7480675.5 176
  79.0542 15333523 362
  94.0416 155130.1 3
  95.0491 2011591.8 47
  107.0491 42281340 999
//