ACCESSION: MSBNK-Eawag-EA027610
RECORD_TITLE: Ciprofloxacin; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 276
CH$NAME: Ciprofloxacin
CH$NAME: 1-cyclopropyl-6-fluoro-4-keto-7-piperazin-4-ium-1-yl-quinoline-3-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H18FN3O3
CH$EXACT_MASS: 331.1332
CH$SMILES: C(C1)C1N(C=C(C-2=O)C(=O)O)-c(cc(c3F)N(CCN4)CC4)c2c3
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$LINK: KEGG
C05349
CH$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 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 332.1415
MS$FOCUSED_ION: PRECURSOR_M/Z 332.1405
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-03di-0079000000-84eeb4205e8a902133ec
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0652 C4H8N+ 1 70.0651 0.92
135.0481 C8H6FN+ 1 135.0479 1.71
136.0557 C8H7FN+ 1 136.0557 -0.18
151.0663 C8H8FN2+ 1 151.0666 -2.01
163.067 C9H8FN2+ 1 163.0666 2.44
176.0745 C10H9FN2+ 1 176.0744 0.13
178.0545 C9H7FN2O+ 1 178.0537 4.25
189.0458 C10H6FN2O+ 1 189.0459 -0.3
189.0826 C11H10FN2+ 1 189.0823 1.62
190.053 C10H7FN2O+ 2 190.0537 -3.75
191.0617 C10H8FN2O+ 1 191.0615 1.16
192.0692 C10H9FN2O+ 1 192.0693 -0.69
198.066 C11H8N3O+ 1 198.0662 -0.95
202.0536 C11H7FN2O+ 1 202.0537 -0.46
202.0668 C12H9FNO+ 1 202.0663 2.78
203.0616 C11H8FN2O+ 1 203.0615 0.5
203.0979 C12H12FN2+ 1 203.0979 0.23
204.0695 C11H9FN2O+ 1 204.0693 0.62
205.0773 C11H10FN2O+ 1 205.0772 0.6
212.0818 C12H10N3O+ 1 212.0818 -0.04
213.102 C13H13N2O+ 1 213.1022 -1.31
216.0696 C12H9FN2O+ 1 216.0693 1.05
217.0773 C12H10FN2O+ 1 217.0772 0.52
217.0906 C13H12FNO+ 1 217.0897 3.71
217.1137 C13H14FN2+ 1 217.1136 0.49
218.0485 C11H7FN2O2+ 2 218.0486 -0.72
218.0853 C12H11FN2O+ 1 218.085 1.41
219.0928 C12H12FN2O+ 1 219.0928 0.06
225.1022 C14H13N2O+ 1 225.1022 -0.09
226.0977 C13H12N3O+ 2 226.0975 0.85
227.105 C13H13N3O+ 1 227.1053 -1.29
229.0777 C13H10FN2O+ 1 229.0772 2.19
230.085 C13H11FN2O+ 1 230.085 0.25
231.0567 C12H8FN2O2+ 1 231.0564 1.12
231.0929 C13H12FN2O+ 1 231.0928 0.23
232.1009 C13H13FN2O+ 1 232.1006 1.07
235.0642 C12H10FNO3+ 1 235.0639 1.39
238.0972 C14H12N3O+ 1 238.0975 -1.25
239.1053 C14H13N3O+ 2 239.1053 -0.06
240.1134 C14H14N3O+ 3 240.1131 1.05
243.0928 C14H12FN2O+ 2 243.0928 -0.03
245.1088 C14H14FN2O+ 1 245.1085 1.19
257.1085 C15H14FN2O+ 1 257.1085 0.2
260.1199 C14H15FN3O+ 2 260.1194 2.2
260.1551 C15H19FN3+ 1 260.1558 -2.31
266.1294 C16H16N3O+ 2 266.1288 2.34
268.1446 C16H18N3O+ 2 268.1444 0.68
271.0877 C15H12FN2O2+ 1 271.0877 -0.12
271.124 C16H16FN2O+ 1 271.1241 -0.51
272.0839 C14H11FN3O2+ 2 272.083 3.52
272.1199 C15H15FN3O+ 2 272.1194 2.03
273.0909 C16H14FO3+ 3 273.0921 -4.57
286.1351 C16H17FN3O+ 1 286.135 0.36
288.1508 C16H19FN3O+ 1 288.1507 0.39
289.0983 C15H14FN2O3+ 1 289.0983 -0.02
294.1237 C17H16N3O2+ 2 294.1237 -0.08
312.1346 C17H18N3O3+ 1 312.1343 0.94
314.1299 C17H17FN3O2+ 1 314.1299 0.03
332.1408 C17H19FN3O3+ 1 332.1405 0.79
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
70.0652 42775.8 7
135.0481 12517.7 2
136.0557 13312.2 2
151.0663 6272.5 1
163.067 14964 2
176.0745 9835.1 1
178.0545 8435.2 1
189.0458 14763.2 2
189.0826 16827 2
190.053 6244.4 1
191.0617 78569.2 13
192.0692 14529 2
198.066 26485.3 4
202.0536 11943.4 2
202.0668 7673.4 1
203.0616 152849.7 26
203.0979 16877.7 2
204.0695 263870.7 46
205.0773 237241.6 41
212.0818 24294.7 4
213.102 11749.5 2
216.0696 13333.4 2
217.0773 49455.7 8
217.0906 13102.5 2
217.1137 30330.8 5
218.0485 6376.9 1
218.0853 48826.4 8
219.0928 56753.5 10
225.1022 15950.8 2
226.0977 22487.9 3
227.105 47226.2 8
229.0777 22518.9 3
230.085 20022.4 3
231.0567 537548.7 94
231.0929 326907.3 57
232.1009 19678.2 3
235.0642 6434.4 1
238.0972 7112.5 1
239.1053 20586.9 3
240.1134 32724.1 5
243.0928 15761.9 2
245.1088 2294910.2 404
257.1085 10790 1
260.1199 9516.4 1
260.1551 13390.1 2
266.1294 7158 1
268.1446 311373.5 54
271.0877 43219.7 7
271.124 23110.6 4
272.0839 12787.6 2
272.1199 16544.3 2
273.0909 48212.2 8
286.1351 127255 22
288.1508 1446146.4 255
289.0983 17423.5 3
294.1237 149102.6 26
312.1346 32269.6 5
314.1299 5663208.9 999
332.1408 1946424.3 343
//
