ACCESSION: MSBNK-Eawag-EQ420454
RECORD_TITLE: Methiocarb-TP methiocarb sulfone phenol (M05); LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0079-0900000000-b3637331781f99aad774
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.9623 O2S- 1 63.9624 -1.89
78.9859 CH3O2S- 1 78.9859 -0.78
79.9574 O3S- 1 79.9574 0.72
106.0424 C7H6O- 1 106.0424 -0.29
109.0295 C6H5O2- 1 109.0295 -0.14
120.058 C8H8O- 1 120.0581 -0.17
121.0657 C8H9O- 1 121.0659 -1.93
122.0372 C7H6O2- 1 122.0373 -1.28
123.0451 C7H7O2- 1 123.0452 -0.03
134.0378 C8H6O2- 1 134.0373 3.33
135.0452 C8H7O2- 1 135.0452 0.05
136.0529 C8H8O2- 1 136.053 -0.73
137.0245 C7H5O3- 1 137.0244 0.81
151.0399 C8H7O3- 1 151.0401 -1.27
164.0483 C9H8O3- 1 164.0479 2.57
184.0197 C8H8O3S- 1 184.02 -1.23
199.0432 C9H11O3S- 1 199.0434 -1.41
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
63.9623 430237.4 20
78.9859 564023.9 26
79.9574 1110536.1 52
106.0424 4862788.5 228
109.0295 4725232 222
120.058 21239938 999
121.0657 567993.6 26
122.0372 910780.1 42
123.0451 1842335.4 86
134.0378 930542.4 43
135.0452 13153116 618
135.0815 230235.1 10
136.0529 13035237 613
137.0245 1536183.9 72
151.0399 1091869.9 51
164.0483 574178.8 27
184.0197 5053618 237
199.0432 3086727.8 145
//
