MassBank Record: EQ304552



 Cycloxydim; LC-ESI-QFT; MS2; CE: 30; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ304552
RECORD_TITLE: Cycloxydim; LC-ESI-QFT; MS2; CE: 30; R=35000; [M-H]-
DATE: 2015.08.25
AUTHORS: Beck BDepartment of Environmental Chemistry, Eawag, Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3045

CH$NAME: Cycloxydim CH$NAME: 2-[(1E)-N-Ethoxybutanimidoyl]-3-hydroxy-5-(tetrahydro-2H-thiopyran-3-yl)-2-cyclohexen-1-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C17H27NO3S CH$EXACT_MASS: 325.17116 CH$SMILES: O=C2C(\C(=O)CC(C1CCCSC1)C2)=C(\NOCC)CCC CH$IUPAC: InChI=1S/C17H27NO3S/c1-3-6-14(18-21-4-2)17-15(19)9-13(10-16(17)20)12-7-5-8-22-11-12/h12-13,19H,3-11H2,1-2H3/b18-14+ CH$LINK: CAS 101205-02-1 CH$LINK: KEGG C10913 CH$LINK: PUBCHEM CID 91765 CH$LINK: INCHIKEY GGWHBJGBERXSLL-NBVRZTHBSA-N CH$LINK: CHEMSPIDER 10469292
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 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 14.3 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 324.164 MS$FOCUSED_ION: PRECURSOR_M/Z 324.1639 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: DEPROFILE Spline MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-000i-0090000000-fbb8fdcb058034555f3e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.9962 H2O4- 1 65.9959 4.44 65.9984 C3NO- 1 65.9985 -2.84 69.0346 C4H5O- 1 69.0346 0.02 95.0139 C5H3O2- 1 95.0139 -0.03 101.043 C5H9S- 1 101.043 -0.05 108.0217 C6H4O2- 1 108.0217 0.48 109.0296 C6H5O2- 1 109.0295 1.07 124.0769 C7H10NO- 1 124.0768 0.75 126.0925 C7H12NO- 1 126.0924 0.18 134.0246 C7H4NO2- 1 134.0248 -1.13 162.0559 C9H8NO2- 1 162.0561 -0.69 167.0537 C9H11OS- 1 167.0536 0.54 169.0693 C9H13OS- 1 169.0693 0.06 174.0922 C11H12NO- 1 174.0924 -1.31 176.0716 C10H10NO2- 1 176.0717 -0.52 177.0794 C10H11NO2- 1 177.0795 -0.55 178.0872 C10H12NO2- 1 178.0874 -0.91 194.0644 C10H12NOS- 1 194.0645 -0.3 211.0798 C11H15O2S- 1 211.0798 0.03 232.1343 C14H18NO2- 1 232.1343 -0.23 234.0965 C13H16NOS- 1 234.0958 3.08 236.075 C12H14NO2S- 1 236.0751 -0.18 237.0955 C13H17O2S- 1 237.0955 0.23 238.1264 C13H20NOS- 1 238.1271 -2.85 252.1061 C13H18NO2S- 1 252.1064 -1.24 278.1219 C15H20NO2S- 1 278.122 -0.48 280.1375 C15H22NO2S- 1 280.1377 -0.62 296.1323 C15H22NO3S- 1 296.1326 -0.97 324.1638 C17H26NO3S- 1 324.1639 -0.24 PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 65.9962 40603.5 1 65.9984 89484.6 2 69.0346 81302.2 2 95.0139 51759 1 101.043 220077.3 5 108.0217 123566.9 3 109.0296 67090.9 1 124.0769 44069.4 1 126.0925 61304.1 1 134.0246 641031.5 16 162.0559 42987.8 1 167.0537 60093.3 1 169.0693 504450.3 12 174.0922 72408.9 1 176.0716 729499.6 18 177.0794 62151.5 1 178.0872 52396.6 1 194.0644 48032.8 1 211.0798 147942.5 3 232.1343 67455.2 1 234.0965 99673.7 2 236.075 39840002.8 999 237.0955 44127.6 1 238.1264 73843.9 1 252.1061 119915 3 278.1219 10477641.5 262 280.1375 6067708.8 152 296.1323 298895.4 7 324.1638 4832610.8 121 //