ACCESSION: MSBNK-Eawag-EQ418252
RECORD_TITLE: Cycloxydim-TP BH 517-TSO E/Z-isomer; LC-ESI-QFT; MS2; CE: 30%; 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 4182
CH$NAME: Cycloxydim-TP BH 517-TSO E/Z-isomer
CH$NAME: Cycloxydim sulfoxide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H27NO4S
CH$EXACT_MASS: 341.1661
CH$SMILES: CCC\C(=N/OCC)C1=C(O)CC(CC1=O)C1CCCS(=O)C1
CH$IUPAC: InChI=1S/C17H27NO4S/c1-3-6-14(18-22-4-2)17-15(19)9-13(10-16(17)20)12-7-5-8-23(21)11-12/h12-13,19H,3-11H2,1-2H3/b18-14+
CH$LINK: INCHIKEY
SVKHAVSUBSUFBQ-NBVRZTHBSA-N
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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 7.752 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 340.1587
MS$FOCUSED_ION: PRECURSOR_M/Z 340.1588
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$SPLASH: splash10-0udi-0091000000-f1f8b61b214c3cf8ea16
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.9959 C2H3S- 1 58.9961 -3.95
65.9984 C3NO- 1 65.9985 -2.15
99.0273 C5H7S- 1 99.0274 -0.48
109.0297 C6H5O2- 1 109.0295 1.4
134.0244 C7H4NO2- 1 134.0248 -2.49
175.0761 C11H11O2- 1 175.0765 -1.77
176.0711 C10H10NO2- 1 176.0717 -3.18
178.0875 C10H12NO2- 1 178.0874 0.6
208.0443 C10H10NO2S- 1 208.0438 2.53
209.0643 C11H13O2S- 1 209.0642 0.7
210.0597 C10H12NO2S- 1 210.0594 1.38
230.119 C14H16NO2- 1 230.1187 1.56
244.1347 C15H18NO2- 1 244.1343 1.81
252.0701 C12H14NO3S- 1 252.07 0.47
278.122 C15H20NO2S- 1 278.122 0.04
294.117 C15H20NO3S- 1 294.1169 0.11
296.1325 C15H22NO3S- 1 296.1326 -0.18
340.1587 C17H26NO4S- 1 340.1588 -0.17
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
58.9959 133910.5 3
65.9984 99362.8 2
99.0273 1153297.4 25
109.0297 114640.2 2
134.0244 537081.9 12
175.0761 137969.3 3
176.0711 300431.1 6
178.0875 584945.4 13
208.0443 87906.2 1
209.0643 283854.8 6
210.0597 304907.8 6
230.119 236778.6 5
244.1347 85741.5 1
252.0701 44512808 999
278.122 804161.9 18
294.117 6933061 155
296.1325 3785993.5 84
340.1587 9092373 204
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