ACCESSION: MSBNK-Athens_Univ-AU102605
RECORD_TITLE: Ciprofloxacin; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 4.368 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$FOCUSED_ION: BASE_PEAK 362.1504
MS$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-0190000000-23256fe3f28cfad8bf59
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
136.0554 C8H7FN+ 2 136.0557 -2.32
148.0548 C9H7FN+ 4 148.0557 -6.04
155.0577 C7H9NO3+ 3 155.0577 0.11
173.0621 C8H10FO3+ 5 173.0608 7.1
174.0583 C10H7FN2+ 3 174.0588 -2.56
174.0675 C11H10O2+ 5 174.0675 -0.03
175.065 C7H10FNO3+ 3 175.0639 6.23
176.0752 C10H9FN2+ 2 176.0744 4.4
187.0666 C11H8FN2+ 3 187.0666 0.1
188.0369 C13H4N2+ 3 188.0369 -0.16
188.0732 C11H9FN2+ 3 188.0744 -6.41
189.0439 C13H5N2+ 3 189.0447 -4.11
189.0907 C7H12FN3O2+ 5 189.0908 -0.36
191.0604 C13H7N2+ 3 191.0604 0.16
201.0796 C9H12FNO3+ 3 201.0796 -0.04
202.0309 C11H5FNO2+ 2 202.0299 5.25
203.0614 C11H8FN2O+ 3 203.0615 -0.59
204.0682 C14H8N2+ 3 204.0682 -0.2
205.0773 C11H10FN2O+ 3 205.0772 0.59
215.0258 C11H4FN2O2+ 3 215.0251 2.88
215.0958 C10H14FNO3+ 3 215.0952 2.74
216.1046 C13H13FN2+ 3 216.1057 -5.25
217.0396 C14H5N2O+ 3 217.0396 -0.37
218.0471 C14H6N2O+ 2 218.0475 -1.6
225.047 C13H6FN2O+ 3 225.0459 5.07
229.0769 C13H10FN2O+ 3 229.0772 -1.11
231.0557 C15H7N2O+ 3 231.0553 1.76
232.058 C14[13]CH7N2O+ 1 232.0592 -5.18
233.0599 C13[13]C2H7N2O+ 1 233.0625 -11.22
243.0567 C13H8FN2O2+ 2 243.0564 1.25
249.0662 C15H9N2O2+ 4 249.0659 1.48
250.0695 C14[13]CH9N2O2+ 1 250.0698 -0.9
272.1165 C15H16N2O3+ 3 272.1155 3.51
312.13 C17H18N3O3+ 1 312.1343 -13.63
332.1394 C17H19FN3O3+ 1 332.1405 -3.23
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
136.0554 396 9
148.0548 1040 26
155.0577 388 9
173.0621 408 10
174.0583 308 7
174.0675 452 11
175.065 848 21
176.0752 312 7
187.0666 628 15
188.0369 772 19
188.0732 400 10
189.0439 1160 29
189.0907 352 8
191.0604 408 10
201.0796 748 18
202.0309 316 7
203.0614 2900 72
204.0682 748 18
205.0773 508 12
215.0258 612 15
215.0958 460 11
216.1046 304 7
217.0396 368 9
218.0471 460 11
225.047 304 7
229.0769 592 14
231.0557 39924 999
232.058 7352 183
233.0599 688 17
243.0567 312 7
249.0662 7704 192
250.0695 992 24
272.1165 360 9
312.13 432 10
332.1394 1472 36
//
