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MassBank Record: MSBNK-Athens_Univ-AU102604

Ciprofloxacin; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Athens_Univ-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
//

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