MassBank Record: AU102604

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Ciprofloxacin; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU102604
RECORD_TITLE: Ciprofloxacin; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1026

CH$NAME: Ciprofloxacin CH$NAME: 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C17H18FN3O3 CH$EXACT_MASS: 331.1332197 CH$SMILES: OC(=O)C1=CN(C2CC2)C2=C(C=C(F)C(=C2)N2CCNCC2)C1=O CH$IUPAC: InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24) CH$LINK: CAS 85721-33-1 CH$LINK: CHEBI 100241 CH$LINK: KEGG D00186 CH$LINK: PUBCHEM CID:2764 CH$LINK: INCHIKEY MYSWGUAQZAJSOK-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 2662 CH$LINK: COMPTOX DTXSID8022824
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 4.387 min AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 362.1505 MS$FOCUSED_ION: PRECURSOR_M/Z 332.1405 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-001i-0093000000-6df33fb319cd09bfbd4e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 149.0595 C4H8FN3O2+ 4 149.0595 -0.25 189.0428 C10H7NO3+ 3 189.042 3.99 191.0597 C13H7N2+ 3 191.0604 -3.37 202.0606 C10H8N3O2+ 4 202.0611 -2.41 203.0607 C14H7N2+ 3 203.0604 1.46 204.0669 C14H8N2+ 3 204.0682 -6.52 205.0753 C14H9N2+ 3 205.076 -3.55 215.0974 C13H12FN2+ 3 215.0979 -2.24 216.1054 C13H13FN2+ 3 216.1057 -1.52 217.0388 C14H5N2O+ 2 217.0396 -3.65 217.0773 C12H10FN2O+ 3 217.0772 0.69 218.0461 C14H6N2O+ 2 218.0475 -6.17 218.0828 C15H10N2+ 3 218.0838 -4.75 225.0523 C12H7N3O2+ 4 225.0533 -4.14 229.0768 C13H10FN2O+ 3 229.0772 -1.49 231.0557 C15H7N2O+ 3 231.0553 1.99 232.0589 C14[13]CH7N2O+ 1 232.0592 -1.22 233.0627 C13[13]C2H7N2O+ 1 233.0625 0.48 245.1067 C17H13N2+ 3 245.1073 -2.63 246.1102 C16[13]CH13N2+ 1 246.1112 -4.16 249.0658 C15H9N2O2+ 4 249.0659 -0.24 250.0688 C14[13]CH9N2O2+ 1 250.0698 -3.72 272.0831 C14H11FN3O2+ 3 272.083 0.4 272.1196 C15H15FN3O+ 3 272.1194 0.77 273.0906 C14H12FN3O2+ 3 273.0908 -0.88 286.1349 C16H17FN3O+ 2 286.135 -0.5 294.1244 C14H17FN3O3+ 2 294.1248 -1.65 312.135 C17H18N3O3+ 1 312.1343 2.26 313.1374 C17H19N3O3+ 1 313.1421 -15.04 314.1279 C17H17FN3O2+ 1 314.1299 -6.61 315.1343 C16[13]CH17FN3O2+ 1 315.1338 1.61 332.1401 C17H19FN3O3+ 1 332.1405 -1.26 333.1427 C16[13]CH19FN3O3+ 1 333.1444 -5.07 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 149.0595 588 16 189.0428 556 15 191.0597 456 12 202.0606 336 9 203.0607 1204 33 204.0669 1276 35 205.0753 1272 35 215.0974 304 8 216.1054 456 12 217.0388 424 11 217.0773 316 8 218.0461 696 19 218.0828 400 11 225.0523 360 9 229.0768 584 16 231.0557 36080 999 232.0589 5168 143 233.0627 428 11 245.1067 1724 47 246.1102 412 11 249.0658 6312 174 250.0688 776 21 272.0831 628 17 272.1196 488 13 273.0906 532 14 286.1349 344 9 294.1244 516 14 312.135 1816 50 313.1374 524 14 314.1279 3160 87 315.1343 752 20 332.1401 15520 429 333.1427 3420 94 //