ACCESSION: MSBNK-Eawag-EQ418256
RECORD_TITLE: Cycloxydim-TP BH 517-TSO E/Z-isomer; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0159-6900000000-a43f78211e91ee2c6a81
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.9961 C2H3S- 1 58.9961 0.45
  59.0137 C2H3O2- 1 59.0139 -2.8
  65.9986 C3NO- 1 65.9985 0.63
  68.0142 C3H2NO- 1 68.0142 0.73
  81.022 C4H3NO- 1 81.022 -0.36
  82.03 C4H4NO- 1 82.0298 1.77
  90.0351 C6H4N- 1 90.0349 2.19
  95.0503 C6H7O- 1 95.0502 0.17
  99.0274 C5H7S- 1 99.0274 0.21
  105.0221 C6H3NO- 1 105.022 0.58
  108.022 C6H4O2- 1 108.0217 3.17
  109.017 C5H3NO2- 1 109.0169 1.01
  109.0295 C6H5O2- 1 109.0295 0.01
  110.0614 C6H8NO- 2 110.0611 2.39
  118.0297 C7H4NO- 1 118.0298 -0.79
  120.0091 C6H2NO2- 1 120.0091 0.3
  120.0457 C7H6NO- 2 120.0455 1.44
  121.0174 C6H3NO2- 1 121.0169 3.74
  125.0431 C7H9S- 1 125.043 0.3
  131.0381 C2H11O4S- 2 131.0384 -2.19
  132.0453 C8H6NO- 1 132.0455 -1.52
  133.0169 C7H3NO2- 1 133.0169 -0.03
  134.0248 C7H4NO2- 1 134.0248 0.24
  135.0329 C7H5NO2- 1 135.0326 2.54
  139.059 C8H11S- 1 139.0587 2.38
  146.0616 C3H14O4S- 2 146.0618 -1.69
  147.0327 C8H5NO2- 1 147.0326 1.04
  158.0608 C10H8NO- 1 158.0611 -2.4
  160.0403 C9H6NO2- 1 160.0404 -0.88
  162.0561 C9H8NO2- 1 162.0561 0.55
  165.9977 C7H4NO2S- NA 165.9968 5.22
  174.0559 C10H8NO2- 1 174.0561 -0.84
  175.0638 C10H9NO2- 1 175.0639 -0.62
  186.0571 C11H8NO2- NA 186.0561 5.61
  188.0721 C11H10NO2- 1 188.0717 2.03
  190.0872 C11H12NO2- 1 190.0874 -0.6
  192.0132 C9H6NO2S- 1 192.0125 3.58
  200.0718 C12H10NO2- 1 200.0717 0.61
  202.0872 C12H12NO2- 1 202.0874 -0.65
  204.1029 C12H14NO2- 1 204.103 -0.54
  234.0599 C12H12NO2S- 1 234.0594 1.86
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  58.9961 220986.4 21
  59.0137 98001 9
  65.9986 10237494 999
  68.0142 115502 11
  81.022 143139 13
  82.03 316980.4 30
  90.0351 123987.4 12
  95.0503 87817.9 8
  99.0274 1210449.5 118
  105.0221 103228.9 10
  108.022 111677.2 10
  109.017 304833.5 29
  109.0295 166740.5 16
  110.0614 209158.3 20
  118.0297 174236.9 17
  120.0091 2768347.5 270
  120.0457 152090.6 14
  121.0174 166719.9 16
  125.0431 75313.9 7
  131.0381 309768 30
  132.0453 76744.5 7
  133.0169 464593.1 45
  134.0248 6681923.5 652
  135.0329 379307.9 37
  139.059 305833.9 29
  146.0616 166464.1 16
  147.0327 134135.5 13
  158.0608 370966.8 36
  160.0403 1118196.2 109
  162.0561 1852025.1 180
  165.9977 275208.8 26
  174.0559 580306.4 56
  175.0638 114612 11
  186.0571 185749.6 18
  188.0721 455530.5 44
  190.0872 229647 22
  192.0132 195722.5 19
  200.0718 334587.4 32
  202.0872 753665.1 73
  204.1029 388917.6 37
  234.0599 469428.7 45
//