MassBank Record: EQ366404



 Danofloxacin; 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: EQ366404
RECORD_TITLE: Danofloxacin; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs MDepartment of Environmental Chemistry, Eawag and Thomaidis N, University of Athens, Schymanski EDepartment of Environmental Chemistry, Eawag and Thomaidis N, University of Athens, Singer HDepartment of Environmental Chemistry, Eawag and Thomaidis N, University of Athens, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3664

CH$NAME: Danofloxacin CH$NAME: 1-cyclopropyl-6-fluoro-7-(5-methyl-2-aza-5-azoniabicyclo[2.2.1]heptan-2-yl)-4-oxoquinoline-3-carboxylate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C19H20FN3O3 CH$EXACT_MASS: 357.14887 CH$SMILES: CN1CC2CC1CN2C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5CC5)F CH$IUPAC: InChI=1S/C19H20FN3O3/c1-21-7-12-4-11(21)8-22(12)17-6-16-13(5-15(17)20)18(24)14(19(25)26)9-23(16)10-2-3-10/h5-6,9-12H,2-4,7-8H2,1H3,(H,25,26) CH$LINK: CAS 112398-08-0 CH$LINK: PUBCHEM 14650736 CH$LINK: INCHIKEY QMLVECGLEOSESV-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 10696636
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.4 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 164.9843 MS$FOCUSED_ION: PRECURSOR_M/Z 358.1561 MS$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$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-053r-9174000000-817479986334c01eb863 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0022 C3HO+ 1 53.0022 0.55 53.0386 C4H5+ 1 53.0386 -0.31 54.0339 C3H4N+ 1 54.0338 0.64 55.0543 C4H7+ 1 55.0542 0.79 56.0495 C3H6N+ 1 56.0495 0.26 57.0573 C3H7N+ 1 57.0573 0.34 58.0652 C3H8N+ 1 58.0651 0.76 65.0386 C5H5+ 2 65.0386 0.21 67.0417 C4H5N+ 1 67.0417 0.44 67.0542 C5H7+ 2 67.0542 0.05 68.0495 C4H6N+ 1 68.0495 0.36 69.07 C5H9+ 2 69.0699 1.06 70.0652 C4H8N+ 1 70.0651 0.35 74.0964 C4H12N+ 1 74.0964 -0.08 75.0479 C3H6FN+ 1 75.0479 0.42 79.0542 C6H7+ 2 79.0542 0.17 80.0495 C5H6N+ 1 80.0495 0.18 81.0574 C5H7N+ 1 81.0573 0.73 82.0651 C5H8N+ 1 82.0651 0.17 83.0729 C5H9N+ 1 83.073 -0.13 84.0808 C5H10N+ 1 84.0808 0.53 94.0652 C6H8N+ 1 94.0651 0.79 95.0729 C6H9N+ 1 95.073 -0.22 96.0808 C6H10N+ 1 96.0808 0.46 97.0761 C5H9N2+ 1 97.076 0.88 97.0886 C6H11N+ 1 97.0886 -0.42 105.0447 C6H5N2+ 1 105.0447 0.05 147.0479 C9H6FN+ 1 147.0479 0.28 147.0607 C10H8F+ 1 147.0605 1.53 148.0557 C9H7FN+ 1 148.0557 0.11 149.0508 C8H6FN2+ 1 149.051 -0.76 154.0654 C11H8N+ 1 154.0651 1.78 155.0605 C10H7N2+ 1 155.0604 0.94 160.0559 C10H7FN+ 1 160.0557 1.48 161.0637 C10H8FN+ 1 161.0635 0.88 162.0589 C9H7FN2+ 1 162.0588 0.57 162.0712 C10H9FN+ 1 162.0714 -1.2 163.0668 C9H8FN2+ 1 163.0666 1.02 164.051 C9H7FNO+ 1 164.0506 2.2 168.0684 C11H8N2+ 1 168.0682 1.13 169.0762 C11H9N2+ 1 169.076 1.1 172.0558 C11H7FN+ 1 172.0557 0.67 173.0512 C10H6FN2+ 1 173.051 1.6 173.0636 C11H8FN+ 1 173.0635 0.18 174.0589 C10H7FN2+ 1 174.0588 0.41 174.0714 C11H9FN+ 1 174.0714 0.15 175.0666 C10H8FN2+ 1 175.0666 0.21 175.0794 C11H10FN+ 1 175.0792 1.49 176.0507 C10H7FNO+ 1 176.0506 0.41 176.0744 C10H9FN2+ 1 176.0744 -0.39 178.0539 C9H7FN2O+ 1 178.0537 1.17 179.0618 C9H8FN2O+ 1 179.0615 1.47 181.0763 C12H9N2+ 2 181.076 1.52 182.0601 C12H8NO+ 1 182.06 0.49 183.092 C12H11N2+ 2 183.0917 1.72 184.0395 C11H6NO2+ 1 184.0393 1.06 184.0632 C11H8N2O+ 1 184.0631 0.25 184.0757 C12H10NO+ 1 184.0757 0.27 185.0639 C12H8FN+ 1 185.0635 2.22 186.059 C11H7FN2+ 1 186.0588 1.09 186.0715 C12H9FN+ 1 186.0714 0.73 187.0428 C11H6FNO+ 1 187.0428 0.25 187.0667 C11H8FN2+ 1 187.0666 0.36 188.0506 C11H7FNO+ 1 188.0506 0.11 188.0747 C11H9FN2+ 1 188.0744 1.39 188.0873 C12H11FN+ 1 188.087 1.68 189.0459 C10H6FN2O+ 1 189.0459 -0.09 189.0825 C11H10FN2+ 1 189.0823 1.57 189.0949 C12H12FN+ 1 189.0948 0.11 190.0538 C10H7FN2O+ 1 190.0537 0.51 190.0661 C11H9FNO+ 1 190.0663 -0.89 191.0616 C10H8FN2O+ 1 191.0615 0.48 193.0768 C13H9N2+ 2 193.076 4.07 195.0328 C9H6FNO3+ 1 195.0326 0.86 195.0922 C13H11N2+ 2 195.0917 2.44 196.0634 C12H8N2O+ 2 196.0631 1.56 197.0472 C12H7NO2+ 1 197.0471 0.56 197.0713 C12H9N2O+ 2 197.0709 1.68 197.1076 C13H13N2+ 2 197.1073 1.29 198.0714 C13H9FN+ 1 198.0714 0.28 199.0671 C12H8FN2+ 1 199.0666 2.45 200.0506 C12H7FNO+ 1 200.0506 -0.29 200.0746 C12H9FN2+ 1 200.0744 0.96 201.0586 C12H8FNO+ 1 201.0584 0.63 201.0824 C12H10FN2+ 1 201.0823 0.83 202.0664 C12H9FNO+ 1 202.0663 0.6 202.0903 C12H11FN2+ 1 202.0901 1.15 203.0616 C11H8FN2O+ 1 203.0615 0.41 203.0978 C12H12FN2+ 1 203.0979 -0.26 204.0695 C11H9FN2O+ 1 204.0693 0.97 204.0819 C12H11FNO+ 1 204.0819 0.06 205.0771 C11H10FN2O+ 1 205.0772 -0.13 207.092 C14H11N2+ 2 207.0917 1.38 209.0714 C13H9N2O+ 2 209.0709 2.2 209.1073 C14H13N2+ 1 209.1073 -0.31 211.0671 C13H8FN2+ 1 211.0666 2.59 211.0867 C13H11N2O+ 1 211.0866 0.33 212.0749 C13H9FN2+ 1 212.0744 2.18 212.087 C14H11FN+ 1 212.087 -0.07 213.0827 C13H10FN2+ 1 213.0823 1.96 213.0952 C14H12FN+ 1 213.0948 1.6 214.0541 C12H7FN2O+ 1 214.0537 1.9 214.0668 C13H9FNO+ 1 214.0663 2.3 214.0902 C13H11FN2+ 1 214.0901 0.57 215.0257 C11H4FN2O2+ 1 215.0251 2.64 215.0618 C12H8FN2O+ 1 215.0615 1.55 215.0979 C13H12FN2+ 1 215.0979 -0.11 216.0697 C12H9FN2O+ 1 216.0693 1.52 216.081 C13H11FNO+ 2 216.0819 -4.16 216.1058 C13H13FN2+ 1 216.1057 0.19 217.0413 C11H6FN2O2+ 1 217.0408 2.34 217.0776 C12H10FN2O+ 1 217.0772 1.9 218.0489 C11H7FN2O2+ 1 218.0486 1.25 218.0848 C12H11FN2O+ 2 218.085 -0.84 219.093 C12H12FN2O+ 1 219.0928 0.88 221.0707 C14H9N2O+ 1 221.0709 -0.9 221.107 C15H13N2+ 1 221.1073 -1.56 222.0789 C14H10N2O+ 2 222.0788 0.52 223.0505 C13H7N2O2+ 2 223.0502 1.46 225.0825 C14H10FN2+ 1 225.0823 1.23 225.1027 C14H13N2O+ 2 225.1022 1.96 226.0905 C14H11FN2+ 1 226.0901 1.69 227.0615 C13H8FN2O+ 2 227.0615 -0.12 227.0981 C14H12FN2+ 1 227.0979 0.65 228.0529 C12H8N2O3+ 1 228.0529 -0.41 228.0695 C13H9FN2O+ 1 228.0693 0.82 228.0821 C14H11FNO+ 1 228.0819 0.66 229.0774 C13H10FN2O+ 1 229.0772 0.93 229.1139 C14H14FN2+ 1 229.1136 1.43 230.0487 C12H7FN2O2+ 1 230.0486 0.49 230.0855 C13H11FN2O+ 1 230.085 2.12 231.0568 C12H8FN2O2+ 1 231.0564 1.72 231.093 C13H12FN2O+ 1 231.0928 0.75 234.0565 C12H9FNO3+ 1 234.0561 1.63 235.0518 C11H8FN2O3+ 1 235.0513 2.1 235.0642 C12H10FNO3+ 1 235.0639 1.18 235.0871 C15H11N2O+ 2 235.0866 2.26 236.0593 C11H9FN2O3+ 1 236.0592 0.37 237.1024 C15H13N2O+ 2 237.1022 0.72 238.0979 C14H12N3O+ 3 238.0975 1.94 239.0613 C14H8FN2O+ 2 239.0615 -0.78 239.098 C15H12FN2+ 1 239.0979 0.28 240.0703 C14H9FN2O+ 1 240.0693 3.86 240.1056 C15H13FN2+ 1 240.1057 -0.53 241.0773 C14H10FN2O+ 1 241.0772 0.67 241.0888 C18H11N+ 2 241.0886 0.7 241.113 C15H14FN2+ 1 241.1136 -2.34 242.0852 C14H11FN2O+ 1 242.085 0.69 242.0966 C18H12N+ 2 242.0964 0.6 243.0567 C13H8FN2O2+ 1 243.0564 1.31 243.0929 C14H12FN2O+ 1 243.0928 0.46 244.0644 C13H9FN2O2+ 1 244.0643 0.5 244.1005 C14H13FN2O+ 2 244.1006 -0.63 245.0726 C13H10FN2O2+ 1 245.0721 2.28 245.1087 C14H14FN2O+ 1 245.1085 1.07 248.0948 C16H12N2O+ 2 248.0944 1.59 248.1185 C16H14N3+ 3 248.1182 1.31 249.1021 C16H13N2O+ 1 249.1022 -0.6 251.1183 C16H15N2O+ 2 251.1179 1.67 252.1135 C15H14N3O+ 3 252.1131 1.47 253.0778 C15H10FN2O+ 1 253.0772 2.42 253.1212 C15H15N3O+ 3 253.121 1.09 254.0487 C14H7FN2O2+ 2 254.0486 0.37 254.0851 C15H11FN2O+ 2 254.085 0.38 255.0566 C14H8FN2O2+ 1 255.0564 0.7 256.0644 C14H9FN2O2+ 1 256.0643 0.64 257.0722 C14H10FN2O2+ 2 257.0721 0.38 257.0931 C14H13N2O3+ 1 257.0921 3.93 257.1083 C15H14FN2O+ 2 257.1085 -0.73 259.0877 C14H12FN2O2+ 2 259.0877 -0.09 261.0672 C13H10FN2O3+ 2 261.067 0.59 263.0829 C13H12FN2O3+ 1 263.0826 0.96 263.1183 C17H15N2O+ 2 263.1179 1.67 264.0771 C15H10N3O2+ 3 264.0768 1.24 264.1499 C17H18N3+ 3 264.1495 1.5 267.0927 C16H12FN2O+ 2 267.0928 -0.29 268.1008 C16H13FN2O+ 2 268.1006 0.7 269.1092 C16H14FN2O+ 1 269.1085 2.72 271.1241 C16H16FN2O+ 2 271.1241 0.12 272.0596 C14H9FN2O3+ 1 272.0592 1.39 273.0671 C14H10FN2O3+ 2 273.067 0.45 274.0749 C14H11FN2O3+ 2 274.0748 0.32 275.0826 C14H12FN2O3+ 2 275.0826 -0.06 277.0986 C14H14FN2O3+ 1 277.0983 0.99 278.0926 C16H12N3O2+ 3 278.0924 0.67 279.1003 C16H13N3O2+ 3 279.1002 0.29 281.1084 C17H14FN2O+ 1 281.1085 -0.24 282.0884 C15H12N3O3+ 1 282.0873 3.77 283.1242 C17H16FN2O+ 1 283.1241 0.43 284.0832 C15H11FN3O2+ 3 284.083 0.88 285.14 C17H18FN2O+ 1 285.1398 0.92 287.0825 C15H12FN2O3+ 2 287.0826 -0.58 289.0983 C15H14FN2O3+ 2 289.0983 0.08 295.0872 C17H12FN2O2+ 1 295.0877 -1.84 296.1555 C18H19FN3+ 1 296.1558 -0.99 298.099 C16H13FN3O2+ 3 298.0986 1.07 298.1352 C17H17FN3O+ 2 298.135 0.51 301.0985 C16H14FN2O3+ 2 301.0983 0.77 312.1509 C18H19FN3O+ 1 312.1507 0.81 315.1139 C17H16FN2O3+ 1 315.1139 -0.21 318.1248 C16H17FN3O3+ 2 318.1248 -0.21 320.1396 C19H18N3O2+ 2 320.1394 0.71 338.1501 C19H20N3O3+ 1 338.1499 0.51 340.1454 C19H19FN3O2+ 1 340.1456 -0.47 344.1414 C18H19FN3O3+ 1 344.1405 2.54 358.1564 C19H21FN3O3+ 1 358.1561 0.65 PK$NUM_PEAK: 206 PK$PEAK: m/z int. rel.int. 53.0022 795.7 1 53.0386 1761.6 2 54.0339 914.9 1 55.0543 4302.6 6 56.0495 2854.5 4 57.0573 4854 7 58.0652 3334 4 65.0386 2749 4 67.0417 14757.9 21 67.0542 9140.4 13 68.0495 33386.5 48 69.07 3363.9 4 70.0652 81087.3 118 74.0964 1993.9 2 75.0479 7452.8 10 79.0542 17701.2 25 80.0495 16670.5 24 81.0574 36755.2 53 82.0651 682514.6 999 83.0729 125453.9 183 84.0808 22170.7 32 94.0652 62231.9 91 95.0729 1028.4 1 96.0808 112808.6 165 97.0761 6625.7 9 97.0886 4938.4 7 105.0447 879.2 1 147.0479 783.5 1 147.0607 858.8 1 148.0557 2256.5 3 149.0508 822.3 1 154.0654 3101.3 4 155.0605 1677.9 2 160.0559 825.3 1 161.0637 2243.2 3 162.0589 1032.5 1 162.0712 709.8 1 163.0668 689.2 1 164.051 725 1 168.0684 2421.7 3 169.0762 2155.9 3 172.0558 2920.5 4 173.0512 768.3 1 173.0636 1708.8 2 174.0589 931.2 1 174.0714 6961.4 10 175.0666 3443.2 5 175.0794 1825.8 2 176.0507 1748.1 2 176.0744 976.1 1 178.0539 9612.4 14 179.0618 2155.3 3 181.0763 1053.6 1 182.0601 794.5 1 183.092 1624.3 2 184.0395 2513.9 3 184.0632 1867.2 2 184.0757 1643.4 2 185.0639 980.5 1 186.059 2963.9 4 186.0715 2362.6 3 187.0428 1015 1 187.0667 8639.9 12 188.0506 2012.4 2 188.0747 3720.9 5 188.0873 2771.1 4 189.0459 6770 9 189.0825 5890 8 189.0949 4045.2 5 190.0538 4854.2 7 190.0661 1011.1 1 191.0616 4188.6 6 193.0768 2678.6 3 195.0328 1669.6 2 195.0922 726.2 1 196.0634 3553.1 5 197.0472 1829.6 2 197.0713 2591.3 3 197.1076 10159.6 14 198.0714 986.1 1 199.0671 1112.7 1 200.0506 4440.4 6 200.0746 2770.5 4 201.0586 8520.2 12 201.0824 3976.9 5 202.0664 37268.8 54 202.0903 2203.3 3 203.0616 26681.2 39 203.0978 4639.9 6 204.0695 3576.4 5 204.0819 2957.5 4 205.0771 2157.1 3 207.092 2508.5 3 209.0714 2793.5 4 209.1073 1797.4 2 211.0671 776.6 1 211.0867 1068.3 1 212.0749 2504.5 3 212.087 3663.2 5 213.0827 4521.6 6 213.0952 2723.2 3 214.0541 1849.2 2 214.0668 3876.9 5 214.0902 10051.2 14 215.0257 7458.3 10 215.0618 40188 58 215.0979 6363.8 9 216.0697 11549.3 16 216.081 810.2 1 216.1058 1020.8 1 217.0413 3456 5 217.0776 10359.3 15 218.0489 35362.3 51 218.0848 4070.2 5 219.093 10155.6 14 221.0707 2154.9 3 221.107 869.7 1 222.0789 3255.4 4 223.0505 830.8 1 225.0825 2448.4 3 225.1027 1731.7 2 226.0905 1819.4 2 227.0615 4849.7 7 227.0981 9258.6 13 228.0529 742.3 1 228.0695 2611.6 3 228.0821 1771.9 2 229.0774 41523.5 60 229.1139 2175.4 3 230.0487 865.7 1 230.0855 4931.7 7 231.0568 4025.3 5 231.093 29435 43 234.0565 2818.5 4 235.0518 1057.4 1 235.0642 1022.7 1 235.0871 1780 2 236.0593 18332.1 26 237.1024 17555.6 25 238.0979 8763.4 12 239.0613 810.8 1 239.098 6451.8 9 240.0703 3442.1 5 240.1056 5802.7 8 241.0773 12766.6 18 241.0888 788.4 1 241.113 1080.6 1 242.0852 14456 21 242.0966 854.5 1 243.0567 6914.3 10 243.0929 5625.6 8 244.0644 780.3 1 244.1005 975.3 1 245.0726 1776.9 2 245.1087 16364.5 23 248.0948 854.1 1 248.1185 721.9 1 249.1021 691 1 251.1183 827.4 1 252.1135 4653.7 6 253.0778 4330.3 6 253.1212 4164.7 6 254.0487 11937.6 17 254.0851 840.3 1 255.0566 225964.4 330 256.0644 22647.9 33 257.0722 2933.3 4 257.0931 1856.1 2 257.1083 14928.8 21 259.0877 987.1 1 261.0672 2238.5 3 263.0829 5725.5 8 263.1183 2897.5 4 264.0771 3890.4 5 264.1499 2276 3 267.0927 5117.3 7 268.1008 3043.2 4 269.1092 3144.5 4 271.1241 28249.8 41 272.0596 3252.9 4 273.0671 57613.4 84 274.0749 6329 9 275.0826 9808.2 14 277.0986 8558.5 12 278.0926 2534.1 3 279.1003 7209.9 10 281.1084 10567.2 15 282.0884 691.3 1 283.1242 33841.3 49 284.0832 2370.7 3 285.14 1119 1 287.0825 2613 3 289.0983 7002.9 10 295.0872 936.9 1 296.1555 2745 4 298.099 4593.1 6 298.1352 7107.4 10 301.0985 7017.8 10 312.1509 6701.7 9 315.1139 3848.9 5 318.1248 2036.1 2 320.1396 1035.2 1 338.1501 11827.1 17 340.1454 28085.5 41 344.1414 3086.3 4 358.1564 522944.5 765 //