ACCESSION: MSBNK-Eawag-EQ418254
RECORD_TITLE: Cycloxydim-TP BH 517-TSO E/Z-isomer; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 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$SPLASH: splash10-0ue9-2790000000-ac999387f9d3d2271268
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.9961 C2H3S- 1 58.9961 -0.39
59.0139 C2H3O2- 1 59.0139 -0.02
65.9985 C3NO- 1 65.9985 -0.53
82.0299 C4H4NO- 1 82.0298 0.66
90.9859 C2H3O2S- 1 90.9859 -0.73
99.0274 C5H7S- 1 99.0274 0.29
108.0217 C6H4O2- 1 108.0217 0.21
108.0457 C6H6NO- 2 108.0455 1.78
109.0294 C6H5O2- 1 109.0295 -0.9
110.0612 C6H8NO- 1 110.0611 0.66
120.009 C6H2NO2- 1 120.0091 -0.9
121.0166 C6H3NO2- 1 121.0169 -2.63
125.0429 C7H9S- 1 125.043 -0.98
133.0169 C7H3NO2- 1 133.0169 -0.37
133.0658 C9H9O- 1 133.0659 -0.92
134.0248 C7H4NO2- 1 134.0248 0.24
135.0328 C7H5NO2- 1 135.0326 1.64
136.0404 C7H6NO2- 1 136.0404 -0.35
139.0586 C8H11S- 1 139.0587 -0.47
141.0017 C6H5O2S- 1 141.0016 1.15
146.0612 C9H8NO- 2 146.0611 0.53
147.0322 C8H5NO2- 1 147.0326 -2.49
151.0222 C8H7OS- 1 151.0223 -1.04
158.0614 C10H8NO- 2 158.0611 1.85
160.0403 C9H6NO2- 1 160.0404 -0.5
160.0766 C10H10NO- 1 160.0768 -1.03
162.056 C9H8NO2- 1 162.0561 -0.49
165.9967 C7H4NO2S- 1 165.9968 -1.03
172.077 C11H10NO- 2 172.0768 1.16
174.0562 C10H8NO2- 1 174.0561 0.83
174.0923 C11H12NO- 2 174.0924 -0.89
175.0635 C10H9NO2- 1 175.0639 -2.1
176.0721 C10H10NO2- 1 176.0717 2.36
178.0871 C10H12NO2- 1 178.0874 -1.46
188.0714 C11H10NO2- 1 188.0717 -1.54
190.0875 C11H12NO2- 1 190.0874 0.53
192.049 C10H10NOS- 1 192.0489 0.91
200.0716 C12H10NO2- 1 200.0717 -0.46
201.0796 C12H11NO2- 1 201.0795 0.55
202.0874 C12H12NO2- 1 202.0874 0.41
204.103 C12H14NO2- 1 204.103 -0.02
206.1192 C12H16NO2- 1 206.1187 2.68
208.0442 C10H10NO2S- 1 208.0438 2.09
218.0825 C12H12NO3- 1 218.0823 0.99
234.0595 C12H12NO2S- 1 234.0594 0.17
252.07 C12H14NO3S- 1 252.07 0.23
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
58.9961 475593.1 26
59.0139 155124.1 8
65.9985 2717447.5 153
82.0299 947424.2 53
90.9859 177894.4 10
99.0274 2957245.5 167
108.0217 343741.2 19
108.0457 119157.9 6
109.0294 436864.3 24
110.0612 462594.7 26
120.009 466410.4 26
121.0166 134829.3 7
125.0429 286819.9 16
133.0169 143078 8
133.0658 124068.8 7
134.0248 10970877 620
135.0328 402538.1 22
136.0404 135498.3 7
139.0586 336593.2 19
141.0017 102294.5 5
146.0612 312634.6 17
147.0322 74155.8 4
151.0222 202419.7 11
158.0614 602224.6 34
160.0403 429006.1 24
160.0766 841513.2 47
162.056 916807.8 51
165.9967 1133372.2 64
172.077 220435.9 12
174.0562 913170 51
174.0923 308432.6 17
175.0635 200668.8 11
176.0721 421658.8 23
178.0871 179976.9 10
188.0714 529608.6 29
190.0875 705324.5 39
192.049 149487.1 8
200.0716 1458439.4 82
201.0796 302873.5 17
202.0874 2331559.2 131
204.103 628220.8 35
206.1192 92453.2 5
208.0442 98842.3 5
218.0825 104170 5
234.0595 4665555 263
252.07 17673322 999
//
