ACCESSION: MSBNK-Eawag-EQ420451
RECORD_TITLE: Methiocarb-TP methiocarb sulfone phenol (M05); LC-ESI-QFT; MS2; CE: 15%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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$SPLASH: splash10-0002-0900000000-bd53abd48422d89c4cb8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9621 O2S- NA 63.9624 -5.29
  78.9855 CH3O2S- NA 78.9859 -5.32
  79.9573 O3S- 1 79.9574 -0.33
  106.0424 C7H6O- 1 106.0424 0.22
  109.0292 C6H5O2- 1 109.0295 -2.38
  120.0578 C8H8O- 1 120.0581 -2.27
  135.0451 C8H7O2- 1 135.0452 -0.63
  135.0815 C9H11O- 1 135.0815 -0.24
  136.0529 C8H8O2- 1 136.053 -0.62
  184.0198 C8H8O3S- 1 184.02 -0.82
  199.0434 C9H11O3S- 1 199.0434 0.04
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  63.9621 152375.2 1
  78.9855 260012.7 2
  79.9573 2570225.5 26
  106.0424 346294.7 3
  109.0292 374810.2 3
  120.0578 2872051.8 29
  135.0451 1000929.7 10
  135.0815 186936.7 1
  136.0529 3775604.8 39
  184.0198 14365707 148
  199.0434 96411184 999
  200.0461 540721.7 5
//