MassBank Record: EQ304556



 Cycloxydim; LC-ESI-QFT; MS2; CE: 90; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ304556
RECORD_TITLE: Cycloxydim; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal) AC$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: splash10-001r-2930000000-4f49ba5b96d58101fa9d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 57.0346 C3H5O- 1 57.0346 -0.15 58.9961 C2H3S- 1 58.9961 -0.59 60.9753 CHOS- 1 60.9754 -0.15 65.0397 C5H5- 1 65.0397 0.4 65.9985 C3NO- 1 65.9985 -0.41 67.019 C4H3O- 1 67.0189 0.32 68.0142 C3H2NO- 1 68.0142 -0.25 68.0507 C4H6N- 1 68.0506 1.13 69.0346 C4H5O- 1 69.0346 -0.27 78.0349 C5H4N- 1 78.0349 -0.03 80.0267 C5H4O- 1 80.0268 -0.67 80.0507 C5H6N- 1 80.0506 1.46 81.0347 C5H5O- 1 81.0346 1.25 82.0298 C4H4NO- 1 82.0298 -0.09 85.0117 C4H5S- 1 85.0117 -0.17 92.0506 C6H6N- 1 92.0506 -0.03 93.0346 C6H5O- 1 93.0346 -0.2 94.0298 C5H4NO- 1 94.0298 -0.61 95.0139 C5H3O2- 1 95.0139 0.18 101.0431 C5H9S- 1 101.043 0.35 106.03 C6H4NO- 1 106.0298 1.35 106.0662 C7H8N- 1 106.0662 -0.22 107.0377 C6H5NO- 1 107.0377 0.35 107.0503 C7H7O- 1 107.0502 0.95 108.0217 C6H4O2- 1 108.0217 0.48 108.0455 C6H6NO- 1 108.0455 -0.25 109.0295 C6H5O2- 1 109.0295 0.25 110.061 C6H8NO- 1 110.0611 -1.07 116.0507 C8H6N- 1 116.0506 0.84 118.0301 C7H4NO- 1 118.0298 1.89 120.0091 C6H2NO2- 1 120.0091 0.15 121.0171 C6H3NO2- 1 121.0169 1.26 121.0532 C7H7NO- 1 121.0533 -0.76 121.0659 C8H9O- 1 121.0659 0.1 122.0613 C7H8NO- 1 122.0611 1.41 123.0816 C8H11O- 1 123.0815 0.17 131.0378 C8H5NO- 1 131.0377 0.75 132.0456 C8H6NO- 1 132.0455 0.63 134.0248 C7H4NO2- 1 134.0248 0.36 135.0326 C7H5NO2- 1 135.0326 0.17 136.0402 C7H6NO2- 1 136.0404 -1.71 138.0383 C7H8NS- 1 138.0383 0.19 140.054 C7H10NS- 1 140.0539 0.19 146.0248 C8H4NO2- 1 146.0248 0.4 146.0614 C9H8NO- 1 146.0611 1.46 147.0325 C8H5NO2- 1 147.0326 -0.59 147.069 C9H9NO- 1 147.069 0.39 148.0768 C9H10NO- 1 148.0768 -0.12 149.0609 C9H9O2- 1 149.0608 0.52 150.0194 C7H4NO3- 1 150.0197 -1.78 153.0379 C8H9OS- 1 153.038 -0.06 158.061 C10H8NO- 1 158.0611 -1.12 160.0403 C9H6NO2- 1 160.0404 -0.39 160.0769 C10H10NO- 1 160.0768 0.52 161.0485 C9H7NO2- 1 161.0482 1.94 162.056 C9H8NO2- 1 162.0561 -0.14 163.0765 C10H11O2- 1 163.0765 0.1 166.0332 C8H8NOS- 1 166.0332 -0.35 167.0224 C7H5NO4- 1 167.0224 0.2 167.0535 C9H11OS- 1 167.0536 -0.6 169.0692 C9H13OS- 1 169.0693 -0.53 171.0487 C8H11O2S- 1 171.0485 0.97 174.0559 C10H8NO2- 1 174.0561 -0.64 175.064 C10H9NO2- 1 175.0639 0.64 176.0717 C10H10NO2- 1 176.0717 0.22 192.0489 C10H10NOS- 1 192.0489 0.37 194.0644 C10H12NOS- 1 194.0645 -0.4 202.0874 C12H12NO2- 1 202.0874 0.34 208.0799 C11H14NOS- 1 208.0802 -1.19 218.0647 C12H12NOS- 1 218.0645 1.02 236.0751 C12H14NO2S- 1 236.0751 -0.01 237.0952 C13H17O2S- 1 237.0955 -0.95 264.1071 C14H18NO2S- 1 264.1064 2.6 PK$NUM_PEAK: 73 PK$PEAK: m/z int. rel.int. 57.0346 10217.5 1 58.9961 194414.2 24 60.9753 43392.2 5 65.0397 61662 7 65.9985 2658352.7 328 67.019 91485.5 11 68.0142 101528.5 12 68.0507 9905.1 1 69.0346 1218542.9 150 78.0349 59130.8 7 80.0267 53374 6 80.0507 10815.1 1 81.0347 11881.8 1 82.0298 390193.6 48 85.0117 38465.4 4 92.0506 200486.3 24 93.0346 16962.4 2 94.0298 106747 13 95.0139 717712.3 88 101.0431 484273.8 59 106.03 20963.7 2 106.0662 53983.4 6 107.0377 37267.7 4 107.0503 106095.8 13 108.0217 284072.6 35 108.0455 23443.3 2 109.0295 278003.2 34 110.061 66521.8 8 116.0507 22810 2 118.0301 45010.6 5 120.0091 3049111.6 377 121.0171 19253 2 121.0532 9988.8 1 121.0659 162610 20 122.0613 9591.4 1 123.0816 42919.8 5 131.0378 108684.6 13 132.0456 52991.5 6 134.0248 8076020.5 999 135.0326 509937.4 63 136.0402 79588.2 9 138.0383 13985.4 1 140.054 697613.8 86 146.0248 36809.9 4 146.0614 15731.9 1 147.0325 47409.4 5 147.069 11791.9 1 148.0768 92711.1 11 149.0609 19588.1 2 150.0194 147601.6 18 153.0379 19884.1 2 158.061 89810.6 11 160.0403 190328 23 160.0769 109353.3 13 161.0485 9463.9 1 162.056 304935.1 37 163.0765 13230.3 1 166.0332 57008.1 7 167.0224 207913 25 167.0535 260404.9 32 169.0692 48306 5 171.0487 22082.6 2 174.0559 63989.7 7 175.064 13835.6 1 176.0717 55666 6 192.0489 1568455 194 194.0644 1259647 155 202.0874 65753.4 8 208.0799 10216.5 1 218.0647 12360.3 1 236.0751 6273645.1 776 237.0952 11145.2 1 264.1071 13561.3 1 //