ACCESSION: MSBNK-Eawag-EQ418257
RECORD_TITLE: Cycloxydim-TP BH 517-TSO E/Z-isomer; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-014i-9300000000-8e744d2bd488a407147a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0035 C3N- 1 50.0036 -1.66
56.9803 C2HS- 1 56.9804 -3.08
58.9961 C2H3S- 1 58.9961 0
64.0193 C4H2N- 1 64.0193 1.04
65.9986 C3NO- 1 65.9985 0.63
67.019 C4H3O- 1 67.0189 1.21
68.0143 C3H2NO- 1 68.0142 1.74
82.03 C4H4NO- 1 82.0298 1.59
90.0352 C6H4N- 2 90.0349 2.86
93.0349 C6H5O- 1 93.0346 2.86
95.0505 C6H7O- 1 95.0502 2.65
99.0275 C5H7S- 1 99.0274 1.21
105.0221 C6H3NO- 1 105.022 0.58
120.0091 C6H2NO2- 1 120.0091 0.18
131.0376 C8H5NO- 1 131.0377 -0.41
133.0174 C7H3NO2- 1 133.0169 3.41
134.0248 C7H4NO2- 1 134.0248 0.24
146.0247 C8H4NO2- 1 146.0248 -0.35
156.0462 C4H12O4S- 2 156.0462 -0.11
160.0409 C9H6NO2- 1 160.0404 3.31
162.0561 C9H8NO2- 1 162.0561 0.26
174.057 C10H8NO2- NA 174.0561 5.56
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
50.0035 247308.8 13
56.9803 63994.7 3
58.9961 110359.7 6
64.0193 218245.5 12
65.9986 17792186 999
67.019 185676.8 10
68.0143 102259.8 5
82.03 208567.6 11
90.0352 180307.1 10
93.0349 86921.2 4
95.0505 167004.2 9
99.0275 192574 10
105.0221 168199 9
120.0091 2464613.2 138
120.0458 84264.3 4
131.0376 154947.8 8
133.0174 286878.7 16
134.0248 3691129.8 207
134.0613 124391.4 6
146.0247 102038.5 5
156.0462 109058.6 6
160.0409 368470.7 20
162.0561 587499.7 32
174.057 220865.7 12
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