ACCESSION: MSBNK-Eawag-EQ420453
RECORD_TITLE: Methiocarb-TP methiocarb sulfone phenol (M05); LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-0081-0900000000-5b3b6697dfd48724a2e9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.9574 O3S- 1 79.9574 0.72
106.0424 C7H6O- 1 106.0424 0.29
109.0295 C6H5O2- 1 109.0295 0
120.058 C8H8O- 1 120.0581 -0.36
121.0657 C8H9O- 1 121.0659 -1.93
122.0372 C7H6O2- 1 122.0373 -0.72
123.0453 C7H7O2- 1 123.0452 1.34
134.037 C8H6O2- 1 134.0373 -2.36
135.0451 C8H7O2- 1 135.0452 -0.06
135.0816 C9H11O- 1 135.0815 0.1
136.0528 C8H8O2- 1 136.053 -0.95
137.0241 C7H5O3- 1 137.0244 -2.09
151.0401 C8H7O3- 1 151.0401 0.45
164.0481 C9H8O3- 1 164.0479 1.08
184.0198 C8H8O3S- 1 184.02 -0.9
199.0433 C9H11O3S- 1 199.0434 -0.49
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
79.9574 3636886.2 178
106.0424 2826084.5 138
109.0295 3268605 160
120.058 13989956 685
121.0657 457555.8 22
122.0372 389597.8 19
123.0453 1043047.7 51
134.037 475580.7 23
135.0451 7236648.5 354
135.0816 575477.2 28
136.0528 15874061 777
137.0241 853286.1 41
151.0401 794702.1 38
164.0481 230937.5 11
184.0198 17147914 840
199.0433 20388220 999
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