ACCESSION: MSBNK-Eawag-EQ418201
RECORD_TITLE: Cycloxydim-TP BH 517-TSO E/Z-isomer; LC-ESI-QFT; MS2; CE: 15%; 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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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 7.731 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 342.1734
MS$FOCUSED_ION: PRECURSOR_M/Z 342.1734
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$SPLASH: splash10-0006-0179000000-a0f68af44348c379ac44
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
101.0419 C5H9S+ 1 101.0419 -0.24
110.0599 C6H8NO+ 1 110.06 -0.85
112.0755 C6H10NO+ 1 112.0757 -1.43
117.0367 C5H9OS+ 1 117.0369 -1.4
153.037 C8H9OS+ 1 153.0369 1.12
155.0525 C8H11OS+ 1 155.0525 0.2
162.0912 C10H12NO+ 2 162.0913 -0.61
171.0472 C8H11O2S+ 1 171.0474 -1.28
174.0917 C5H18O4S+ 2 174.092 -1.95
178.0862 C10H12NO2+ 1 178.0863 -0.54
180.1017 C10H14NO2+ 1 180.1019 -1
213.0579 C10H13O3S+ 2 213.058 -0.45
222.0945 C12H16NOS+ 1 222.0947 -1.01
227.1064 C15H15O2+ 1 227.1067 -1.2
227.1296 C15H17NO+ 1 227.1305 -3.78
228.1383 C15H18NO+ 2 228.1383 0.2
229.1225 C15H17O2+ 1 229.1223 0.85
234.0943 C13H16NOS+ 1 234.0947 -1.84
236.1098 C13H18NOS+ 1 236.1104 -2.56
251.1094 C14H19O2S+ 1 251.11 -2.41
252.1045 C13H18NO2S+ 1 252.1053 -3.27
252.1419 C14H22NOS+ 1 252.1417 0.99
254.0842 C12H16NO3S+ 1 254.0845 -1.32
254.1207 C13H20NO2S+ 1 254.1209 -0.81
261.0942 C15H17O2S+ 1 261.0944 -0.62
278.1207 C15H20NO2S+ 1 278.1209 -0.79
279.1043 C15H19O3S+ 1 279.1049 -2.34
280.1363 C15H22NO2S+ 1 280.1366 -0.97
296.1314 C15H22NO3S+ 1 296.1315 -0.43
297.1392 C15H23NO3S+ 1 297.1393 -0.26
298.147 C15H24NO3S+ 1 298.1471 -0.5
342.1733 C17H28NO4S+ 1 342.1734 -0.19
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
101.0419 3967508.5 16
110.0599 2390257.5 10
112.0755 3849947.2 16
117.0367 792643.9 3
153.037 834261.7 3
155.0525 540261.6 2
162.0912 723141.4 3
171.0472 1464237.8 6
174.0917 1050084.6 4
178.0862 19106094 80
180.1017 1120857.6 4
213.0579 860563.2 3
222.0945 648792.1 2
227.1064 1523528.8 6
227.1296 983761.5 4
228.1383 2740973.2 11
229.1225 3041987.2 12
234.0943 781417.1 3
236.1098 1553089.6 6
251.1094 1301989.6 5
252.1045 2608857.5 10
252.1419 396709.2 1
254.0842 16361632 68
254.1207 2485945 10
261.0942 1449649.5 6
278.1207 30216166 126
279.1043 4044869.8 16
280.1363 15338510 64
296.1314 106957544 449
297.1392 4375354.5 18
298.147 9770310 41
342.1733 237950064 999
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