ACCESSION: MSBNK-UFZ-WANA0002237762PH
RECORD_TITLE: Ciprofloxacin; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)
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$EXACT_MASS: 331.133219656
CH$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
86393-32-0
CH$LINK: CHEBI
100241
CH$LINK: KEGG
C05349
CH$LINK: PUBCHEM
CID:2764
CH$LINK: INCHIKEY
MYSWGUAQZAJSOK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2662
CH$LINK: COMPTOX
DTXSID8022824
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.236 min
MS$FOCUSED_ION: BASE_PEAK 218.0851
MS$FOCUSED_ION: PRECURSOR_M/Z 332.1405
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1388999.62
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
PK$SPLASH: splash10-0f89-0590000000-4627daa16a92729e90e0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.63
70.0653 C4H8N+ 1 70.0651 2.73
135.0484 C8H6FN+ 1 135.0479 3.96
136.0562 C8H7FN+ 1 136.0557 3.93
148.0562 C9H7FN+ 1 148.0557 3.65
154.0658 C8H9FNO+ 2 154.0663 -3.31
155.061 C7H8FN2O+ 2 155.0615 -3.08
156.0685 C10H8N2+ 1 156.0682 2.1
161.0515 C9H6FN2+ 1 161.051 3.48
162.0357 C9H5FNO+ 1 162.035 4.54
163.067 C9H8FN2+ 1 163.0666 2.61
164.051 C9H7FNO+ 1 164.0506 2.45
169.0769 C8H10FN2O+ 2 169.0772 -1.83
174.072 C11H9FN+ 1 174.0714 3.86
175.0673 C10H8FN2+ 1 175.0666 3.94
176.0514 C10H7FNO+ 1 176.0506 4.48
176.0751 C10H9FN2+ 1 176.0744 3.58
177.0578 C10H8FNO+ 2 177.0584 -3.39
182.0847 C9H11FN2O+ 2 182.085 -1.68
184.064 C8H9FN2O2+ 1 184.0643 -1.18
185.0715 C11H9N2O+ 2 185.0709 2.94
187.0671 C11H8FN2+ 1 187.0666 2.66
189.0465 C10H6FN2O+ 1 189.0459 3.33
189.083 C11H10FN2+ 1 189.0823 3.69
191.0623 C10H8FN2O+ 1 191.0615 3.95
201.0822 C12H10FN2+ 1 201.0823 -0.49
202.0536 C11H7FN2O+ 1 202.0537 -0.51
202.0665 C12H9FNO+ 1 202.0663 1.37
202.0904 C12H11FN2+ 1 202.0901 1.41
203.0621 C11H8FN2O+ 1 203.0615 3.04
203.0744 C12H10FNO+ 1 203.0741 1.59
204.0699 C11H9FN2O+ 1 204.0693 2.81
205.0778 C11H10FN2O+ 1 205.0772 3.02
215.0622 C12H8FN2O+ 1 215.0615 3.09
216.0702 C12H9FN2O+ 1 216.0693 4
217.0781 C12H10FN2O+ 1 217.0772 4.48
226.0983 C10H13FN3O2+ 3 226.0986 -1.52
229.0776 C13H10FN2O+ 1 229.0772 1.72
231.0571 C12H8FN2O2+ 1 231.0564 2.95
231.0932 C13H12FN2O+ 1 231.0928 1.72
245.1092 C14H14FN2O+ 1 245.1085 2.93
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
56.0495 1599 18
70.0653 4130.6 48
135.0484 5140.5 60
136.0562 8786.1 104
148.0562 6220.5 73
154.0658 1992.3 23
155.061 2582.6 30
156.0685 2978.9 35
161.0515 1689.3 20
162.0357 2030.1 24
163.067 2158.3 25
164.051 1439 17
169.0769 3699.8 43
174.072 3756.5 44
175.0673 4651.5 55
176.0514 2967.4 35
176.0751 13553.6 160
177.0578 1417.2 16
182.0847 3277.4 38
184.064 3102 36
185.0715 1961.1 23
187.0671 2765.7 32
189.0465 28354.4 336
189.083 6543.6 77
191.0623 10202.8 121
201.0822 1297.5 15
202.0536 1608.7 19
202.0665 5561.2 65
202.0904 1182.3 14
203.0621 46221.5 548
203.0744 3082.6 36
204.0699 17920.2 212
205.0778 21641.4 256
215.0622 2564.8 30
216.0702 1425.7 16
217.0781 4754.2 56
226.0983 1526.6 18
229.0776 4505.4 53
231.0571 84218.6 999
231.0932 6405.6 75
245.1092 11284.3 133
//
