ACCESSION: MSBNK-Eawag-EQ01124508
RECORD_TITLE: Ethiofencarb Sulfoxide; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-0fb9-9000000000-4bc6d00defdabc29b5d9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 -0.11
  51.0229 C4H3+ 1 51.0229 -0.48
  53.0386 C4H5+ 1 53.0386 -0.32
  55.0178 C3H3O+ 1 55.0178 -0.63
  58.0287 C2H4NO+ 1 58.0287 -0.47
  77.0386 C6H5+ 1 77.0386 -0.34
  78.0465 C6H6+ 1 78.0464 1.75
  79.0542 C6H7+ 1 79.0542 -0.16
  81.0334 C5H5O+ 1 81.0335 -0.99
  94.0414 C6H6O+ 1 94.0413 0.43
  95.0491 C6H7O+ 1 95.0491 -0.03
  107.049 C7H7O+ 1 107.0491 -0.92
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  50.0151 1551459.1 21
  51.0229 26923140 366
  53.0386 17349478 235
  55.0178 873169.9 11
  58.0287 3119730.2 42
  77.0386 73484960 999
  78.0465 1066736.1 14
  79.0542 14973691 203
  81.0334 1181670.9 16
  94.0414 1395657.9 18
  95.0491 17432422 236
  107.049 6242555.5 84
//