MassBank Record: EQ304504



 Cycloxydim; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ304504
RECORD_TITLE: Cycloxydim; LC-ESI-QFT; MS2; CE: 60; 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 POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal) AC$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$FOCUSED_ION: BASE_PEAK 326.1785 MS$FOCUSED_ION: PRECURSOR_M/Z 326.1784 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: splash10-0nn9-2900000000-c88953dc2ac6a69ca1d4 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0179 C3H3O+ 1 55.0178 0.89 56.0496 C3H6N+ 1 56.0495 2.4 57.0336 C3H5O+ 1 57.0335 1.73 58.0652 C3H8N+ 1 58.0651 1.8 58.995 C2H3S+ 1 58.995 0.04 61.0106 C2H5S+ 1 61.0106 -0.29 65.0385 C5H5+ 1 65.0386 -0.87 67.0416 C4H5N+ 1 67.0417 -0.61 67.0542 C5H7+ 1 67.0542 -0.55 68.0131 C3H2NO+ 1 68.0131 0.59 68.0494 C4H6N+ 1 68.0495 -0.52 69.0334 C4H5O+ 1 69.0335 -1.47 69.0698 C5H9+ 1 69.0699 -1.26 70.065 C4H8N+ 1 70.0651 -1.22 72.0807 C4H10N+ 1 72.0808 -0.91 73.0107 C3H5S+ 1 73.0106 0.31 75.0264 C3H7S+ 1 75.0263 1.23 77.0384 C6H5+ 1 77.0386 -1.9 79.0542 C6H7+ 1 79.0542 -0.59 80.0495 C5H6N+ 1 80.0495 -0.2 81.0333 C5H5O+ 1 81.0335 -1.87 81.0572 C5H7N+ 1 81.0573 -1.49 81.0699 C6H9+ 1 81.0699 -0.33 82.065 C5H8N+ 1 82.0651 -0.92 83.0491 C5H7O+ 1 83.0491 -0.62 84.0443 C4H6NO+ 1 84.0444 -0.48 84.0807 C5H10N+ 1 84.0808 -1.02 85.0106 C4H5S+ 1 85.0106 -1.03 85.0283 C4H5O2+ 1 85.0284 -1.48 86.06 C4H8NO+ 1 86.06 -0.82 86.0965 C5H12N+ 1 86.0964 0.51 87.0262 C4H7S+ 1 87.0263 -0.89 91.0541 C7H7+ 1 91.0542 -0.95 92.0494 C6H6N+ 1 92.0495 -1.26 93.0334 C6H5O+ 1 93.0335 -0.98 93.0572 C6H7N+ 1 93.0573 -0.76 93.0698 C7H9+ 1 93.0699 -0.82 94.0651 C6H8N+ 1 94.0651 -0.7 95.0491 C6H7O+ 1 95.0491 -0.75 95.0855 C7H11+ 1 95.0855 -0.07 96.0443 C5H6NO+ 1 96.0444 -0.63 96.0806 C6H10N+ 1 96.0808 -1.62 97.0107 C5H5S+ 1 97.0106 0.54 97.0283 C5H5O2+ 1 97.0284 -0.99 97.0524 C5H7NO+ 1 97.0522 1.49 97.0647 C6H9O+ 1 97.0648 -0.73 98.0599 C5H8NO+ 1 98.06 -1.23 99.0262 C5H7S+ 1 99.0263 -0.68 101.0419 C5H9S+ 1 101.0419 -0.47 103.0541 C8H7+ 1 103.0542 -0.94 105.0699 C8H9+ 1 105.0699 -0.06 106.0651 C7H8N+ 1 106.0651 -0.52 107.0491 C7H7O+ 1 107.0491 -0.57 107.0855 C8H11+ 1 107.0855 -0.53 108.0443 C6H6NO+ 1 108.0444 -0.46 108.0807 C7H10N+ 1 108.0808 -0.24 109.0648 C7H9O+ 1 109.0648 0.17 109.1011 C8H13+ 1 109.1012 -0.52 110.06 C6H8NO+ 1 110.06 -0.64 111.0263 C6H7S+ 1 111.0263 -0.43 111.044 C6H7O2+ 1 111.0441 -0.86 111.0802 C7H11O+ 1 111.0804 -1.81 112.0756 C6H10NO+ 1 112.0757 -0.72 113.0418 C6H9S+ 1 113.0419 -1.04 115.0542 C9H7+ 1 115.0542 -0.58 115.0576 C6H11S+ 1 115.0576 -0.15 116.0494 C8H6N+ 1 116.0495 -0.91 117.0697 C9H9+ 1 117.0699 -1.25 118.065 C8H8N+ 1 118.0651 -1.4 119.049 C8H7O+ 1 119.0491 -1.02 119.0853 C9H11+ 1 119.0855 -1.82 120.0442 C7H6NO+ 1 120.0444 -1.67 120.0807 C8H10N+ 1 120.0808 -0.55 121.0646 C8H9O+ 1 121.0648 -1.33 122.0598 C7H8NO+ 1 122.06 -2.21 122.0963 C8H12N+ 1 122.0964 -1.36 123.044 C7H7O2+ 1 123.0441 -0.29 123.0676 C7H9NO+ 1 123.0679 -2.16 123.0803 C8H11O+ 1 123.0804 -0.82 124.0756 C7H10NO+ 1 124.0757 -0.73 125.0418 C7H9S+ 1 125.0419 -0.94 125.0834 C7H11NO+ 1 125.0835 -1 126.0498 C7H10S+ 1 126.0498 -0.18 126.0914 C7H12NO+ 1 126.0913 0.31 127.0212 C6H7OS+ 1 127.0212 -0.1 127.0575 C7H11S+ 1 127.0576 -0.69 128.062 C10H8+ 1 128.0621 -0.33 128.0707 C6H10NO2+ 1 128.0706 0.74 128.1068 C7H14NO+ 1 128.107 -1.25 129.0369 C6H9OS+ 1 129.0369 0.06 129.0697 C10H9+ 1 129.0699 -1.29 130.065 C9H8N+ 1 130.0651 -0.74 131.0491 C9H7O+ 1 131.0491 0.07 131.0855 C10H11+ 1 131.0855 -0.05 132.0444 C8H6NO+ 1 132.0444 -0.3 132.0808 C9H10N+ 1 132.0808 0.03 133.0646 C9H9O+ 1 133.0648 -1.36 133.1012 C10H13+ 1 133.1012 -0.05 134.06 C8H8NO+ 1 134.06 -0.45 134.0964 C9H12N+ 1 134.0964 0.11 135.0803 C9H11O+ 1 135.0804 -0.9 136.0392 C7H6NO2+ 1 136.0393 -0.55 136.0757 C8H10NO+ 1 136.0757 -0.15 136.1121 C9H14N+ 1 136.1121 0.25 137.0419 C8H9S+ 1 137.0419 -0.28 137.0596 C8H9O2+ 1 137.0597 -0.77 137.0835 C8H11NO+ 1 137.0835 -0.19 138.0548 C7H8NO2+ 1 138.055 -0.9 138.0913 C8H12NO+ 1 138.0913 -0.37 139.0575 C8H11S+ 1 139.0576 -0.49 140.071 C7H10NO2+ 1 140.0706 2.89 141.0733 C8H13S+ 1 141.0732 0.3 142.0778 C11H10+ 1 142.0777 0.9 143.0732 C10H9N+ 2 143.073 1.67 143.0855 C11H11+ 1 143.0855 -0.47 144.057 C10H8O+ 1 144.057 0.1 144.0809 C10H10N+ 1 144.0808 0.72 145.0647 C10H9O+ 1 145.0648 -0.63 145.1011 C11H13+ 1 145.1012 -0.74 146.0601 C9H8NO+ 1 146.06 0.13 146.0963 C10H12N+ 1 146.0964 -1 147.0441 C9H7O2+ 1 147.0441 0.1 147.0803 C10H11O+ 1 147.0804 -0.83 148.0753 C9H10NO+ 1 148.0757 -2.77 148.1118 C10H14N+ 1 148.1121 -1.8 149.042 C9H9S+ 1 149.0419 0.55 149.0472 C8H7NO2+ 1 149.0471 0.47 149.0959 C10H13O+ 1 149.0961 -1.08 150.0913 C9H12NO+ 1 150.0913 -0.47 151.0578 C9H11S+ 1 151.0576 1.14 151.0992 C9H13NO+ 1 151.0992 0.36 152.0705 C8H10NO2+ 1 152.0706 -0.49 152.1069 C9H14NO+ 1 152.107 -0.59 153.0367 C8H9OS+ 1 153.0369 -1.13 153.0733 C9H13S+ 1 153.0732 0.14 153.0784 C8H11NO2+ 1 153.0784 -0.46 154.0446 C8H10OS+ 1 154.0447 -0.5 154.0861 C8H12NO2+ 1 154.0863 -1.01 155.0524 C8H11OS+ 1 155.0525 -0.6 156.0655 C7H10NO3+ 1 156.0655 0 157.0648 C11H9O+ 1 157.0648 0.25 157.1013 C12H13+ 1 157.1012 0.53 158.0602 C10H8NO+ 1 158.06 1.26 158.0729 C11H10O+ 1 158.0726 1.54 158.0963 C11H12N+ 1 158.0964 -0.8 159.0803 C11H11O+ 1 159.0804 -0.7 159.1166 C12H15+ 1 159.1168 -1.11 160.0754 C10H10NO+ 1 160.0757 -1.56 160.112 C11H14N+ 1 160.1121 -0.54 161.0596 C10H9O2+ 1 161.0597 -0.78 161.0833 C10H11NO+ 1 161.0835 -1.46 161.096 C11H13O+ 1 161.0961 -0.38 162.0913 C10H12NO+ 1 162.0913 -0.5 163.0752 C10H11O2+ 1 163.0754 -0.83 164.071 C9H10NO2+ 1 164.0706 2.65 164.0832 C10H12O2+ 1 164.0832 0.12 164.107 C10H14NO+ 1 164.107 0.06 165.0732 C10H13S+ 1 165.0732 -0.05 166.086 C9H12NO2+ 1 166.0863 -1.54 167.0522 C9H11OS+ 1 167.0525 -1.93 172.1123 C12H14N+ 1 172.1121 1.36 173.0959 C12H13O+ 1 173.0961 -1.39 174.0913 C11H12NO+ 1 174.0913 -0.12 174.1276 C12H16N+ 1 174.1277 -0.55 175.0579 C11H11S+ 1 175.0576 1.95 175.0754 C11H11O2+ 1 175.0754 0.31 175.1116 C12H15O+ 1 175.1117 -0.58 176.1068 C11H14NO+ 1 176.107 -1.08 178.0861 C10H12NO2+ 1 178.0863 -0.65 179.0942 C10H13NO2+ 1 179.0941 0.78 180.1018 C10H14NO2+ 1 180.1019 -0.75 181.0682 C10H13OS+ 1 181.0682 0.32 181.1096 C10H15NO2+ 1 181.1097 -0.72 182.1175 C10H16NO2+ 1 182.1176 -0.25 185.0964 C13H13O+ 1 185.0961 1.56 186.091 C12H12NO+ 1 186.0913 -1.94 187.1113 C13H15O+ 1 187.1117 -2.57 189.0909 C12H13O2+ 1 189.091 -0.4 190.1227 C12H16NO+ 1 190.1226 0.26 193.0684 C11H13OS+ 1 193.0682 1.44 194.0634 C10H12NOS+ 1 194.0634 0.04 195.0834 C11H15OS+ 1 195.0838 -2.22 202.1229 C13H16NO+ 1 202.1226 1.48 206.1176 C12H16NO2+ 1 206.1176 0.12 208.1156 C12H18NS+ 1 208.1154 0.69 219.0841 C13H15OS+ 1 219.0838 1.49 220.1153 C13H18NS+ 1 220.1154 -0.8 220.1332 C13H18NO2+ 1 220.1332 0.11 221.0994 C13H17OS+ 1 221.0995 -0.06 224.1104 C12H18NOS+ 1 224.1104 0.22 234.1314 C14H20NS+ 1 234.1311 1.34 235.1146 C14H19OS+ 1 235.1151 -2.27 236.1102 C13H18NOS+ 1 236.1104 -0.56 238.1259 C13H20NOS+ 1 238.126 -0.59 248.1649 C15H22NO2+ 1 248.1645 1.75 252.141 C14H22NOS+ 1 252.1417 -2.58 262.1259 C15H20NOS+ 1 262.126 -0.5 263.1106 C15H19O2S+ 1 263.11 2.1 264.1418 C15H22NOS+ 1 264.1417 0.52 266.1206 C14H20NO2S+ 1 266.1209 -1.3 280.1365 C15H22NO2S+ 1 280.1366 -0.42 PK$NUM_PEAK: 201 PK$PEAK: m/z int. rel.int. 55.0179 368044.7 5 56.0496 234751.9 3 57.0336 660685.7 9 58.0652 245363.7 3 58.995 7909145.2 115 61.0106 1795865.6 26 65.0385 2415309.3 35 67.0416 637966.8 9 67.0542 12143307.1 177 68.0131 217523.2 3 68.0494 2907120.7 42 69.0334 2085230.6 30 69.0698 842188.6 12 70.065 2258707.8 32 72.0807 194613.8 2 73.0107 997969.1 14 75.0264 181693 2 77.0384 209753.6 3 79.0542 6357925.5 92 80.0495 988015.5 14 81.0333 234404.8 3 81.0572 219344.6 3 81.0699 2357808 34 82.065 8537888.2 124 83.0491 1276974.5 18 84.0443 875048.5 12 84.0807 2421064 35 85.0106 2090875.3 30 85.0283 161335.9 2 86.06 699125.9 10 86.0965 273985 3 87.0262 17451875.1 254 91.0541 7710507.9 112 92.0494 274971.7 4 93.0334 1155927.4 16 93.0572 681364.6 9 93.0698 13459899.5 196 94.0651 1206368.3 17 95.0491 7253669.7 105 95.0855 1114431.8 16 96.0443 1566849.8 22 96.0806 1645574.8 23 97.0107 860200 12 97.0283 330560.5 4 97.0524 471952.9 6 97.0647 202717.7 2 98.0599 335065.3 4 99.0262 2202731.5 32 101.0419 44476743.6 648 103.0541 1146792.1 16 105.0699 4638001.3 67 106.0651 716686.8 10 107.0491 21053214.8 306 107.0855 4085014.9 59 108.0443 173294.7 2 108.0807 2810050.2 40 109.0648 1783029.8 25 109.1011 382067.6 5 110.06 33760815.8 492 111.0263 829228 12 111.044 2279701.4 33 111.0802 247435.6 3 112.0756 16206151.2 236 113.0418 10579929.4 154 115.0542 1785522.2 26 115.0576 292130.2 4 116.0494 307147.9 4 117.0697 4266274.7 62 118.065 293888.5 4 119.049 336458.8 4 119.0853 2022441.6 29 120.0442 358755.8 5 120.0807 3486030 50 121.0646 5511435.3 80 122.0598 1175607.7 17 122.0963 3620362.4 52 123.044 911720.7 13 123.0676 160486.7 2 123.0803 260998.1 3 124.0756 6571087.6 95 125.0418 991810.7 14 125.0834 220996.4 3 126.0498 830911.3 12 126.0914 859358.1 12 127.0212 986392.4 14 127.0575 16047651.5 233 128.062 209577.3 3 128.0707 315321.3 4 128.1068 315122.8 4 129.0369 728085.2 10 129.0697 1404724.8 20 130.065 315292.6 4 131.0491 302720.4 4 131.0855 2611692.3 38 132.0444 5637017.2 82 132.0808 1308854.1 19 133.0646 3428481.1 49 133.1012 375191.8 5 134.06 296349.3 4 134.0964 2434985.7 35 135.0803 7792222.6 113 136.0392 1391900.8 20 136.0757 3899698.8 56 136.1121 250390.4 3 137.0419 1840113.3 26 137.0596 926203.3 13 137.0835 794641.8 11 138.0548 2884150.5 42 138.0913 5438146.5 79 139.0575 2252241.4 32 140.071 239583.2 3 141.0733 978288.5 14 142.0778 621467.8 9 143.0732 200878.3 2 143.0855 617354.5 8 144.057 210553.7 3 144.0809 959906.9 13 145.0647 1673357.2 24 145.1011 752477.6 10 146.0601 339132.6 4 146.0963 620966.5 9 147.0441 211371.8 3 147.0803 1627643.7 23 148.0753 222462.7 3 148.1118 178721 2 149.042 186762.5 2 149.0472 236063.2 3 149.0959 175737.4 2 150.0913 6207394.3 90 151.0578 1165602.6 16 151.0992 675084.1 9 152.0705 2839331.1 41 152.1069 2633222.5 38 153.0367 1592993.7 23 153.0733 255272.2 3 153.0784 405741.4 5 154.0446 203032.1 2 154.0861 370502 5 155.0524 17932865.5 261 156.0655 1287775.6 18 157.0648 1843601.4 26 157.1013 771315.9 11 158.0602 340263.9 4 158.0729 167523.4 2 158.0963 375073.4 5 159.0803 3057606.5 44 159.1166 281144.2 4 160.0754 2620074.3 38 160.112 373218.8 5 161.0596 4902337.7 71 161.0833 321702.7 4 161.096 708861.2 10 162.0913 5194467.5 75 163.0752 21662399.5 315 164.071 237228.3 3 164.0832 330188 4 164.107 668330.1 9 165.0732 613120.4 8 166.086 2863972.9 41 167.0522 165465 2 172.1123 310570.4 4 173.0959 882655.7 12 174.0913 1005864.9 14 174.1276 259525.1 3 175.0579 178615.7 2 175.0754 902068.7 13 175.1116 807835.2 11 176.1068 368403.8 5 178.0861 14823880.8 216 179.0942 179522.7 2 180.1018 68529844.8 999 181.0682 934958.1 13 181.1096 1993559.8 29 182.1175 323273.2 4 185.0964 140274.9 2 186.091 1131685.1 16 187.1113 203951.7 2 189.0909 246741.6 3 190.1227 210919.4 3 193.0684 303308.3 4 194.0634 2864510.5 41 195.0834 276732.7 4 202.1229 663646.1 9 206.1176 821284.6 11 208.1156 209386.3 3 219.0841 193212.6 2 220.1153 633830.3 9 220.1332 333658.3 4 221.0994 224458.8 3 224.1104 238621.9 3 234.1314 796213 11 235.1146 186681.9 2 236.1102 1220144.6 17 238.1259 1792247.4 26 248.1649 774893.7 11 252.141 1479192.5 21 262.1259 197696.5 2 263.1106 164092.1 2 264.1418 861553.3 12 266.1206 1805900.5 26 280.1365 1201713.5 17 //