MassBank Record: AU102904

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Enrofloxacin; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU102904
RECORD_TITLE: Enrofloxacin; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2015.09.22
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1029

CH$NAME: Enrofloxacin CH$NAME: 1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C19H22FN3O3 CH$EXACT_MASS: 359.1645198 CH$SMILES: CCN1CCN(CC1)c2cc3c(cc2F)c(=O)c(cn3C4CC4)C(=O)O CH$IUPAC: InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26) CH$LINK: CAS 93106-60-6 CH$LINK: CHEBI 35720 CH$LINK: PUBCHEM CID:71188 CH$LINK: INCHIKEY SPFYMRJSYKOXGV-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 64326 CH$LINK: COMPTOX DTXSID1045619
AC$INSTRUMENT: Bruker maXis Impact AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min AC$CHROMATOGRAPHY: RETENTION_TIME 5.0 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B 90:10 methanol:water with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 360.1716 MS$FOCUSED_ION: PRECURSOR_M/Z 360.1718 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.0.2
PK$SPLASH: splash10-08fr-0096000000-feb7821fd491a2011266 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 136.0548 C8H7FN+ 5 136.0557 -6.32 176.0726 C7H11FNO3+ 3 176.0717 5.03 178.0293 C12H4NO+ 3 178.0287 2.94 179.0377 C9H6FNO2+ 3 179.0377 0.19 185.0721 C8H10FN2O2+ 4 185.0721 0.36 189.0463 C10H6FN2O+ 4 189.0459 2.26 189.0834 C11H10FN2+ 5 189.0823 6.18 191.0607 C13H7N2+ 3 191.0604 1.93 192.0459 C10H7FNO2+ 4 192.0455 1.8 193.0392 C12H5N2O+ 4 193.0396 -2.33 199.048 C11H7N2O2+ 7 199.0502 -11.08 202.0669 C12H9FNO+ 7 202.0663 3.35 203.0614 C11H8FN2O+ 4 203.0615 -0.78 204.0457 C11H7FNO2+ 4 204.0455 0.9 204.0692 C11H9FN2O+ 4 204.0693 -0.62 205.041 C10H6FN2O2+ 4 205.0408 1.13 205.0748 C14H9N2+ 3 205.076 -5.82 216.0697 C12H9FN2O+ 6 216.0693 1.52 217.0412 C11H6FN2O2+ 4 217.0408 2.15 217.0781 C12H10FN2O+ 6 217.0772 4.15 217.1155 C13H14FN2+ 7 217.1136 8.99 218.0477 C14H6N2O+ 5 218.0475 1.3 219.0567 C11H8FN2O2+ 4 219.0564 1.35 220.0641 C11H9FN2O2+ 5 220.0643 -0.58 221.0713 C14H9N2O+ 5 221.0709 1.83 229.0768 C13H10FN2O+ 6 229.0772 -1.64 230.0499 C12H7FN2O2+ 4 230.0486 5.54 231.0557 C15H7N2O+ 5 231.0553 1.94 231.0914 C16H11N2+ 4 231.0917 -1.32 233.0701 C15H9N2O+ 5 233.0709 -3.54 234.0834 C17H11F+ 6 234.0839 -2.24 235.0511 C11H8FN2O3+ 6 235.0513 -1.2 243.0564 C13H8FN2O2+ 5 243.0564 -0.3 243.0918 C17H11N2+ 5 243.0917 0.61 244.0643 C13H9FN2O2+ 5 244.0643 0.15 245.0725 C13H10FN2O2+ 5 245.0721 1.79 245.1085 C14H14FN2O+ 6 245.1085 0.22 246.113 C13[13]CH14FN2O+ 1 246.1124 2.43 247.0869 C16H11N2O+ 5 247.0866 1.12 254.0548 C13H8N3O3+ 6 254.056 -4.82 255.0566 C14H8FN2O2+ 5 255.0564 0.63 256.062 C17H8N2O+ 7 256.0631 -4.24 257.1101 C15H14FN2O+ 7 257.1085 6.22 258.067 C13H9FN3O2+ 6 258.0673 -1.39 261.1036 C14H14FN2O2+ 5 261.1034 0.67 262.1065 C16[13]CH13N2O+ 1 262.1061 1.53 271.0874 C15H12FN2O2+ 4 271.0877 -1.1 285.129 C18H18FO2+ 6 285.1285 1.52 286.0984 C15H13FN3O2+ 5 286.0986 -0.85 287.1019 C17[13]CH12N3O+ 1 287.1014 1.81 300.1155 C18H17FO3+ 4 300.1156 -0.53 301.0878 C15H12FN3O3+ 5 301.0857 6.84 301.1231 C18H18FO3+ 4 301.1234 -1.15 304.1075 C18H14N3O2+ 4 304.1081 -1.8 314.1364 C19H19FO3+ 3 314.1313 16.29 314.1657 C18H21FN3O+ 3 314.1663 -1.97 316.1513 C19H21FO3+ 3 316.1469 13.79 316.1829 C18H23FN3O+ 2 316.182 3.04 318.1627 C19H23FO3+ 4 318.1626 0.42 340.1462 C19H19FN3O2+ 1 340.1456 1.81 341.1511 C19H20FN3O2+ 1 341.1534 -6.88 342.1617 C19H21FN3O2+ 1 342.1612 1.46 343.1649 C18[13]CH21FN3O2+ 1 343.1651 -0.82 344.1425 C18H19FN3O3+ 2 344.1405 5.68 358.1563 C19H21FN3O3+ 1 358.1561 0.47 359.1606 C18[13]CH21FN3O3+ 1 359.16 1.57 360.1719 C19H23FN3O3+ 1 360.1718 0.16 361.1766 C18[13]CH23FN3O3+ 1 361.1757 2.59 362.1527 C18H21FN3O4+ 4 362.1511 4.46 363.1494 C17H20FN4O4+ 2 363.1463 8.59 PK$NUM_PEAK: 70 PK$PEAK: m/z int. rel.int. 136.0548 436 20 176.0726 432 20 178.0293 372 17 179.0377 400 19 185.0721 328 15 189.0463 660 31 189.0834 560 26 191.0607 396 18 192.0459 372 17 193.0392 428 20 199.048 400 19 202.0669 328 15 203.0614 1884 89 204.0457 480 22 204.0692 2280 108 205.041 1372 65 205.0748 1208 57 216.0697 440 21 217.0412 616 29 217.0781 500 23 217.1155 320 15 218.0477 948 45 219.0567 1876 89 220.0641 404 19 221.0713 2220 105 229.0768 620 29 230.0499 468 22 231.0557 308 14 231.0914 1228 58 233.0701 700 33 234.0834 320 15 235.0511 328 15 243.0564 788 37 243.0918 360 17 244.0643 364 17 245.0725 616 29 245.1085 8944 426 246.113 1468 70 247.0869 744 35 254.0548 312 14 255.0566 3824 182 256.062 916 43 257.1101 356 16 258.067 680 32 261.1036 20928 999 262.1065 1548 73 271.0874 308 14 285.129 412 19 286.0984 9024 430 287.1019 1456 69 300.1155 972 46 301.0878 472 22 301.1231 748 35 304.1075 320 15 314.1364 308 14 314.1657 760 36 316.1513 524 25 316.1829 1480 70 318.1627 1488 71 340.1462 4248 202 341.1511 1212 57 342.1617 4932 235 343.1649 604 28 344.1425 620 29 358.1563 13748 656 359.1606 3840 183 360.1719 12704 606 361.1766 1884 89 362.1527 1284 61 363.1494 404 19 //