ACCESSION: MSBNK-Eawag-EQ420456
RECORD_TITLE: Methiocarb-TP methiocarb sulfone phenol (M05); LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]-
DATE: 2019.12.03
AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], M. Stravs [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2019
PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 4204

CH$NAME: Methiocarb-TP methiocarb sulfone phenol (M05)
CH$NAME: 3,5-dimethyl-4-methylsulfonylphenol
CH$NAME: methiocarb sulfone phenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₂O₃S
CH$EXACT_MASS: 200.0507
CH$SMILES: CC1=CC(O)=CC(C)=C1S(C)(=O)=O
CH$IUPAC: InChI=1S/C9H12O3S/c1-6-4-8(10)5-7(2)9(6)13(3,11)12/h4-5,10H,1-3H3
CH$LINK: CAS 14763-62-3
CH$LINK: PUBCHEM CID:203615
CH$LINK: INCHIKEY GRBGKIGVRUXTSK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 176373

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
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 4.028 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 199.0434
MS$FOCUSED_ION: PRECURSOR_M/Z 199.0434
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 2.99.1

PK$SPLASH: splash10-0079-0900000000-c0e836843218bcf53b67
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9625 O2S- 1 63.9624 1.15
  78.9858 CH3O2S- 1 78.9859 -1.07
  106.0424 C7H6O- 1 106.0424 -0.14
  109.0296 C6H5O2- 1 109.0295 0.91
  120.058 C8H8O- 1 120.0581 -0.17
  121.0658 C8H9O- 1 121.0659 -0.48
  122.0373 C7H6O2- 1 122.0373 -0.22
  123.0452 C7H7O2- 1 123.0452 0.28
  134.0372 C8H6O2- 1 134.0373 -1.22
  135.0452 C8H7O2- 1 135.0452 0.05
  136.0529 C8H8O2- 1 136.053 -0.28
  137.0244 C7H5O3- 1 137.0244 0.03
  151.0402 C8H7O3- 1 151.0401 0.95
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  63.9625 1230213.2 211
  78.9858 607875.9 104
  106.0424 1795319.8 309
  109.0296 1000114.3 172
  120.058 5802301.5 999
  121.0658 171474.6 29
  122.0373 389058.1 66
  123.0452 340845 58
  134.0372 273672.8 47
  135.0452 5319331 915
  136.0529 2596375.5 447
  137.0244 223095.4 38
  151.0402 348676.8 60
//