ACCESSION: MSBNK-Eawag-EQ418253
RECORD_TITLE: Cycloxydim-TP BH 517-TSO E/Z-isomer; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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 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$SPLASH: splash10-0udi-0190000000-06a61f4bc3f4d9862313
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.996 C2H3S- 1 58.9961 -1.94
  65.9982 C3NO- NA 65.9985 -5.5
  82.0297 C4H4NO- 1 82.0298 -1.48
  90.9858 C2H3O2S- 1 90.9859 -1.06
  99.0275 C5H7S- 1 99.0274 0.67
  108.0218 C6H4O2- 1 108.0217 1.55
  109.0293 C6H5O2- 1 109.0295 -2.3
  110.061 C6H8NO- 1 110.0611 -1.21
  125.0432 C7H9S- 1 125.043 1.21
  134.0247 C7H4NO2- 1 134.0248 -0.44
  139.0584 C8H11S- 1 139.0587 -1.79
  158.0612 C10H8NO- 2 158.0611 0.31
  160.0768 C10H10NO- 2 160.0768 0.21
  162.0562 C9H8NO2- 1 162.0561 0.92
  163.076 C10H11O2- 1 163.0765 -3.07
  165.9971 C7H4NO2S- 1 165.9968 1.54
  174.0562 C10H8NO2- 1 174.0561 0.74
  175.0765 C11H11O2- 1 175.0765 0.23
  176.0713 C10H10NO2- 1 176.0717 -2.14
  178.087 C10H12NO2- 1 178.0874 -2.23
  188.0718 C11H10NO2- 1 188.0717 0.49
  200.072 C12H10NO2- 1 200.0717 1.29
  202.0875 C12H12NO2- 1 202.0874 0.94
  204.1026 C12H14NO2- 1 204.103 -1.88
  206.1186 C12H16NO2- 1 206.1187 -0.21
  208.0433 C10H10NO2S- 1 208.0438 -2.16
  209.0642 C11H13O2S- 1 209.0642 0.19
  210.0588 C10H12NO2S- 1 210.0594 -2.91
  230.1182 C14H16NO2- 1 230.1187 -2.02
  234.0595 C12H12NO2S- 1 234.0594 0.17
  252.0701 C12H14NO3S- 1 252.07 0.41
  253.0906 C13H17O3S- 1 253.0904 0.65
  278.1215 C15H20NO2S- 1 278.122 -2.05
  294.1167 C15H20NO3S- 1 294.1169 -0.93
  296.132 C15H22NO3S- 1 296.1326 -1.94
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  58.996 210311.7 4
  65.9982 407916.7 9
  82.0297 311996.3 7
  90.9858 168049.1 3
  99.0275 2271016.8 53
  108.0218 165211.2 3
  109.0293 302798.8 7
  110.061 222865.4 5
  125.0432 111303.2 2
  134.0247 3805672 89
  139.0584 207580.9 4
  158.0612 214891.5 5
  160.0768 381110.9 8
  162.0562 153054.5 3
  163.076 102668.3 2
  165.9971 423425.8 9
  174.0562 208179.1 4
  175.0765 140187.8 3
  176.0713 370247.9 8
  178.087 333561.2 7
  188.0718 173681.4 4
  200.072 466236.6 10
  202.0875 466469.4 10
  204.1026 184035.8 4
  206.1186 226268.9 5
  208.0433 229033.5 5
  209.0642 232850.6 5
  210.0588 177333 4
  230.1182 205370.6 4
  234.0595 1887539.2 44
  252.0701 42377940 999
  253.0906 177752.5 4
  278.1215 336512.2 7
  294.1167 1283824 30
  296.132 312532.7 7
//