ACCESSION: MSBNK-Eawag-EQ01124401
RECORD_TITLE: Ethiofencarb-Sulfone; LC-ESI-QFT; MS2; CE: 15%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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$SPLASH: splash10-0pb9-0960000000-1df87cb46618e2718f41
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  107.0491 C7H7O+ 1 107.0491 -0.57
  201.058 C9H13O3S+ 1 201.058 -0.13
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  107.0491 51005212 999
  201.058 39376920 771
//