ACCESSION: MSBNK-Eawag-EQ420455
RECORD_TITLE: Methiocarb-TP methiocarb sulfone phenol (M05); LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0079-0900000000-f6fb913be289e252616f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.9625 O2S- 1 63.9624 0.14
78.9858 CH3O2S- 1 78.9859 -2.13
106.0424 C7H6O- 1 106.0424 0.07
109.0295 C6H5O2- 1 109.0295 -0.35
120.0581 C8H8O- 1 120.0581 -0.11
121.066 C8H9O- 1 121.0659 0.78
122.0374 C7H6O2- 1 122.0373 0.84
123.0452 C7H7O2- 1 123.0452 0.16
134.0374 C8H6O2- 1 134.0373 0.71
135.0451 C8H7O2- 1 135.0452 -0.06
136.0528 C8H8O2- 1 136.053 -1.18
137.0242 C7H5O3- 1 137.0244 -1.64
149.0251 C8H5O3- 1 149.0244 4.69
151.0399 C8H7O3- 1 151.0401 -0.86
164.0478 C9H8O3- 1 164.0479 -0.41
184.0202 C8H8O3S- 1 184.02 1.34
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
63.9625 878588.6 65
78.9858 703520 52
106.0424 3725360.2 275
109.0295 2823844.2 208
120.0581 13498762 999
121.066 416507.1 30
122.0374 576406.6 42
123.0452 801040.5 59
134.0374 704344.4 52
135.0451 9528885 705
136.0528 6068278 449
137.0242 589068.9 43
149.0251 161777.8 11
151.0399 958081.4 70
164.0478 333757.4 24
184.0202 635091.4 47
//
