ACCESSION: MSBNK-UFZ-WANA0002213166PH
RECORD_TITLE: Ciprofloxacin; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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$SPLASH: splash10-0f89-0390000000-8fc2cf28de0189e72cba
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0494 C3H6N+ 1 56.0495 -1.07
70.0653 C4H8N+ 1 70.0651 2.19
135.0484 C8H6FN+ 1 135.0479 3.73
136.0563 C8H7FN+ 1 136.0557 4.15
156.0685 C10H8N2+ 1 156.0682 1.61
161.0512 C9H6FN2+ 1 161.051 1.3
163.0671 C9H8FN2+ 1 163.0666 2.89
169.0768 C8H10FN2O+ 2 169.0772 -2.19
174.0718 C11H9FN+ 1 174.0714 2.72
175.0673 C10H8FN2+ 1 175.0666 4.12
176.0508 C10H7FNO+ 1 176.0506 0.92
176.075 C10H9FN2+ 1 176.0744 3.32
182.0847 C9H11FN2O+ 2 182.085 -1.76
184.0636 C8H9FN2O2+ 2 184.0643 -3.42
185.0717 C11H9N2O+ 2 185.0709 4.18
187.0673 C11H8FN2+ 1 187.0666 3.64
188.0511 C11H7FNO+ 1 188.0506 2.6
189.0465 C10H6FN2O+ 1 189.0459 3.25
189.083 C11H10FN2+ 1 189.0823 4.18
191.0621 C10H8FN2O+ 1 191.0615 3.31
201.083 C12H10FN2+ 1 201.0823 3.54
202.0546 C11H7FN2O+ 1 202.0537 4.4
202.0668 C12H9FNO+ 1 202.0663 2.5
202.0905 C12H11FN2+ 1 202.0901 2.02
203.0622 C11H8FN2O+ 1 203.0615 3.41
203.0746 C12H10FNO+ 1 203.0741 2.72
204.07 C11H9FN2O+ 1 204.0693 3.26
205.0778 C11H10FN2O+ 1 205.0772 3.02
215.0623 C12H8FN2O+ 1 215.0615 3.44
216.07 C12H9FN2O+ 1 216.0693 2.94
217.0778 C12H10FN2O+ 1 217.0772 2.8
226.0982 C10H13FN3O2+ 3 226.0986 -1.99
229.0778 C13H10FN2O+ 1 229.0772 2.86
231.0572 C12H8FN2O2+ 1 231.0564 3.21
231.0936 C13H12FN2O+ 1 231.0928 3.44
245.1092 C14H14FN2O+ 1 245.1085 2.99
268.1453 C13H19FN3O2+ 2 268.1456 -1.02
314.131 C17H17FN3O2+ 1 314.1299 3.36
332.1412 C17H19FN3O3+ 1 332.1405 1.99
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
56.0494 2651.8 24
70.0653 9024.6 84
135.0484 5976.6 56
136.0563 11027.7 103
156.0685 3121.7 29
161.0512 1836.4 17
163.0671 5129.1 48
169.0768 4398.2 41
174.0718 3040.3 28
175.0673 4744.1 44
176.0508 2829.5 26
176.075 15107.6 141
182.0847 2276.6 21
184.0636 4883.4 45
185.0717 3157.5 29
187.0673 2602.3 24
188.0511 2230.3 20
189.0465 27038.2 253
189.083 9173.6 86
191.0621 14899.6 139
201.083 1878 17
202.0546 3164.4 29
202.0668 6170.8 57
202.0905 3460.9 32
203.0622 54138.7 508
203.0746 4933.4 46
204.07 45049.5 422
205.0778 38193 358
215.0623 4384.7 41
216.07 3773.1 35
217.0778 9487.3 89
226.0982 1397.2 13
229.0778 6906 64
231.0572 106448.6 999
231.0936 18947.5 177
245.1092 54514.8 511
268.1453 1025.6 9
314.131 6942.1 65
332.1412 3818.2 35
//
