MassBank Record: AU102905

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Enrofloxacin; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU102905
RECORD_TITLE: Enrofloxacin; LC-ESI-QTOF; MS2; CE: 50 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 50 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 360.1723 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: splash10-0cdr-0290000000-0c9063320cd19d05594c PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 122.0407 C7H5FN+ 4 122.0401 5.27 135.0469 C8H6FN+ 5 135.0479 -6.93 136.0555 C8H7FN+ 5 136.0557 -1.68 148.057 C9H7FN+ 4 148.0557 8.78 150.0339 C11H4N+ 5 150.0338 0.72 154.066 C8H9FNO+ 5 154.0663 -1.75 156.0679 C10H8N2+ 3 156.0682 -1.71 160.0552 C10H7FN+ 5 160.0557 -3.38 161.0493 C6H8FNO3+ 3 161.0483 6.39 164.0498 C12H6N+ 5 164.0495 1.94 169.075 C11H9N2+ 3 169.076 -6.23 171.0532 C10H7N2O+ 3 171.0553 -12.14 172.0552 C11H7FN+ 5 172.0557 -2.77 174.0715 C11H9FN+ 5 174.0714 0.56 175.0659 C10H8FN2+ 3 175.0666 -4.18 176.0749 C10H9FN2+ 4 176.0744 2.5 178.0291 C12H4NO+ 3 178.0287 1.79 179.0381 C9H6FNO2+ 4 179.0377 2.35 180.0456 C9H7FNO2+ 3 180.0455 0.25 184.0617 C11H8N2O+ 4 184.0631 -7.44 185.0709 C11H9N2O+ 4 185.0709 -0.38 187.069 C11H8FN2+ 6 187.0666 12.86 188.0516 C11H7FNO+ 6 188.0506 5.45 189.0466 C10H6FN2O+ 4 189.0459 3.61 189.0809 C8H12FNO3+ 3 189.0796 6.95 190.0527 C13H6N2+ 3 190.0525 0.71 192.0466 C10H7FNO2+ 4 192.0455 5.71 193.0411 C9H6FN2O2+ 4 193.0408 1.56 199.0507 C11H7N2O2+ 6 199.0502 2.47 199.0656 C12H8FN2+ 3 199.0666 -5.02 200.0538 C12H7FNO+ 6 200.0506 16.04 201.0582 C12H8FNO+ 6 201.0584 -1.29 202.0319 C11H5FNO2+ 5 202.0299 10.12 202.0668 C12H9FNO+ 7 202.0663 2.4 203.0357 C14H5NO+ 4 203.0366 -4.16 203.0613 C11H8FN2O+ 4 203.0615 -1.31 204.0445 C14H6NO+ 4 204.0444 0.78 204.0693 C11H9FN2O+ 4 204.0693 -0.44 205.0414 C10H6FN2O2+ 4 205.0408 2.97 205.0774 C11H10FN2O+ 4 205.0772 1.32 213.0646 C12H9N2O2+ 7 213.0659 -6.07 214.0892 C13H11FN2+ 4 214.0901 -4.12 215.0249 C11H4FN2O2+ 5 215.0251 -1.18 215.0587 C15H7N2+ 4 215.0604 -7.68 216.031 C14H4N2O+ 4 216.0318 -3.83 216.0693 C12H9FN2O+ 5 216.0693 -0.2 217.0405 C11H6FN2O2+ 5 217.0408 -1.47 217.0751 C15H9N2+ 3 217.076 -4.4 218.0495 C11H7FN2O2+ 4 218.0486 3.9 219.056 C11H8FN2O2+ 5 219.0564 -2.13 220.0676 C16H9F+ 5 220.0683 -3.26 221.0726 C11H10FN2O2+ 4 221.0721 2.13 222.0799 C11H11FN2O2+ 5 222.0799 0.08 225.1021 C14H13N2O+ 5 225.1022 -0.72 227.0636 C13H8FN2O+ 6 227.0615 9.34 229.0774 C13H10FN2O+ 6 229.0772 1.11 230.0448 C15H6N2O+ 7 230.0475 -11.79 230.0868 C13H11FN2O+ 6 230.085 7.74 231.0558 C15H7N2O+ 5 231.0553 2.11 231.0928 C13H12FN2O+ 6 231.0928 0.13 233.0729 C12H10FN2O2+ 4 233.0721 3.6 235.0505 C14H7N2O2+ 7 235.0502 1.06 243.0564 C13H8FN2O2+ 5 243.0564 -0.09 243.0928 C14H12FN2O+ 6 243.0928 -0.05 244.0567 C17H7FN+ 7 244.0557 4.27 245.0746 C18H10F+ 5 245.0761 -6.09 245.1086 C14H14FN2O+ 6 245.1085 0.53 246.1128 C14H16NO3+ 6 246.1125 1.41 247.088 C13H12FN2O2+ 5 247.0877 1 253.1235 C14H18FO3+ 7 253.1234 0.23 255.0565 C14H8FN2O2+ 5 255.0564 0.35 256.0601 C16[13]CH7N2O+ 1 256.0592 3.41 257.0696 C17H9N2O+ 8 257.0709 -5.19 258.0687 C15H11FO3+ 7 258.0687 0.23 259.0826 C18H10FN+ 8 259.0792 13.08 261.1033 C14H14FN2O2+ 5 261.1034 -0.23 262.1093 C16[13]CH13N2O+ 1 262.1061 11.86 271.0745 C17H9N3O+ 7 271.074 1.71 273.0687 C17H8FN3+ 7 273.0697 -3.7 286.0989 C15H13FN3O2+ 5 286.0986 1.1 287.1023 C14[13]CH13FN3O2+ 1 287.1025 -0.99 288.1088 C19H13FN2+ 6 288.1057 10.68 300.1137 C16H15FN3O2+ 4 300.1143 -1.9 340.1477 C19H19FN3O2+ 1 340.1456 6.25 342.1612 C19H21FN3O2+ 1 342.1612 -0.02 358.1567 C19H21FN3O3+ 1 358.1561 1.63 359.1606 C19H22FN3O3+ 1 359.164 -9.52 360.1744 C19H23FN3O3+ 1 360.1718 7.14 PK$NUM_PEAK: 88 PK$PEAK: m/z int. rel.int. 122.0407 436 63 135.0469 512 74 136.0555 568 82 148.057 332 48 150.0339 460 67 154.066 360 52 156.0679 388 56 160.0552 380 55 161.0493 344 50 164.0498 340 49 169.075 304 44 171.0532 400 58 172.0552 476 69 174.0715 428 62 175.0659 460 67 176.0749 1048 152 178.0291 928 135 179.0381 1288 188 180.0456 336 49 184.0617 448 65 185.0709 400 58 187.069 424 61 188.0516 476 69 189.0466 1316 192 189.0809 372 54 190.0527 660 96 192.0466 624 91 193.0411 880 128 199.0507 748 109 199.0656 360 52 200.0538 468 68 201.0582 388 56 202.0319 300 43 202.0668 616 89 203.0357 428 62 203.0613 3104 453 204.0445 600 87 204.0693 2124 310 205.0414 2304 336 205.0774 1744 254 213.0646 324 47 214.0892 384 56 215.0249 1280 186 215.0587 476 69 216.031 428 62 216.0693 780 113 217.0405 2216 323 217.0751 552 80 218.0495 1408 205 219.056 2792 407 220.0676 612 89 221.0726 3692 538 222.0799 496 72 225.1021 324 47 227.0636 416 60 229.0774 964 140 230.0448 336 49 230.0868 764 111 231.0558 640 93 231.0928 940 137 233.0729 500 72 235.0505 612 89 243.0564 2592 378 243.0928 316 46 244.0567 364 53 245.0746 660 96 245.1086 2900 423 246.1128 620 90 247.088 724 105 253.1235 352 51 255.0565 6072 886 256.0601 1376 200 257.0696 484 70 258.0687 1244 181 259.0826 388 56 261.1033 5664 826 262.1093 340 49 271.0745 1048 152 273.0687 344 50 286.0989 6844 999 287.1023 1052 153 288.1088 300 43 300.1137 856 124 340.1477 840 122 342.1612 304 44 358.1567 1924 280 359.1606 788 115 360.1744 1200 175 //