ACCESSION: MSBNK-Eawag-EA027604
RECORD_TITLE: Ciprofloxacin; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [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$MASS_SPECTROMETRY: RESOLUTION 7500
AC$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$SPLASH: splash10-03di-0089000000-c501b014ce11307842e1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0653 C4H8N+ 1 70.0651 1.77
135.0486 C8H6FN+ 1 135.0479 4.97
136.0556 C8H7FN+ 1 136.0557 -0.69
163.0668 C9H8FN2+ 1 163.0666 1.52
176.0738 C10H9FN2+ 1 176.0744 -3.4
189.0465 C10H6FN2O+ 1 189.0459 3.24
189.0829 C11H10FN2+ 1 189.0823 3.42
191.0618 C10H8FN2O+ 1 191.0615 1.27
192.0691 C10H9FN2O+ 2 192.0693 -1.47
198.066 C11H8N3O+ 1 198.0662 -0.7
199.0749 C11H9N3O+ 3 199.074 4.3
203.0619 C11H8FN2O+ 1 203.0615 2.13
204.0698 C11H9FN2O+ 1 204.0693 2.44
205.0775 C11H10FN2O+ 1 205.0772 1.43
212.0811 C12H10N3O+ 1 212.0818 -3.39
213.1026 C13H13N2O+ 2 213.1022 1.5
216.0695 C12H9FN2O+ 1 216.0693 0.87
217.0782 C12H10FN2O+ 1 217.0772 4.99
217.1138 C13H14FN2+ 1 217.1136 1.32
218.0851 C12H11FN2O+ 1 218.085 0.31
219.093 C12H12FN2O+ 1 219.0928 0.7
225.103 C14H13N2O+ 2 225.1022 3.42
226.0984 C10H13FN3O2+ 3 226.0986 -1.16
227.1079 C12H16FO3+ 1 227.1078 0.66
229.0777 C13H10FN2O+ 1 229.0772 2.11
230.0856 C13H11FN2O+ 1 230.085 2.86
231.0567 C12H8FN2O2+ 1 231.0564 1.03
231.0931 C13H12FN2O+ 1 231.0928 1.22
239.1064 C11H14FN3O2+ 3 239.1065 -0.28
240.1126 C14H14N3O+ 1 240.1131 -2.08
243.0929 C14H12FN2O+ 1 243.0928 0.42
245.109 C14H14FN2O+ 1 245.1085 2.01
252.1129 C15H14N3O+ 1 252.1131 -0.91
257.1083 C15H14FN2O+ 1 257.1085 -0.61
260.1195 C14H15FN3O+ 2 260.1194 0.67
260.1549 C15H19FN3+ 1 260.1558 -3.2
266.1295 C16H16N3O+ 2 266.1288 2.75
268.1447 C16H18N3O+ 2 268.1444 1.09
271.0881 C15H12FN2O2+ 1 271.0877 1.43
271.1245 C16H16FN2O+ 1 271.1241 1.59
272.0829 C14H11FN3O2+ 2 272.083 -0.34
272.1192 C15H15FN3O+ 1 272.1194 -0.47
273.0914 C16H14FO3+ 2 273.0921 -2.71
286.1354 C16H17FN3O+ 1 286.135 1.51
288.151 C16H19FN3O+ 1 288.1507 1.16
289.0982 C15H14FN2O3+ 1 289.0983 -0.27
294.1237 C17H16N3O2+ 2 294.1237 0.16
312.1331 C17H18N3O3+ 1 312.1343 -3.65
314.1303 C17H17FN3O2+ 1 314.1299 1.27
332.1407 C17H19FN3O3+ 1 332.1405 0.67
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
70.0653 82658.2 8
135.0486 25003.1 2
136.0556 22272.9 2
163.0668 33822.4 3
176.0738 24998.9 2
189.0465 26325.9 2
189.0829 37161.1 3
191.0618 153856.9 16
192.0691 22126.7 2
198.066 40084.9 4
199.0749 14934 1
203.0619 226859.1 24
204.0698 446608.2 47
205.0775 407468.5 43
212.0811 28200.6 3
213.1026 11904.8 1
216.0695 21806.7 2
217.0782 89192.6 9
217.1138 54180 5
218.0851 87686.7 9
219.093 101325.6 10
225.103 29418.1 3
226.0984 41480.8 4
227.1079 64773.8 6
229.0777 33153.6 3
230.0856 40142.5 4
231.0567 942947.5 101
231.0931 535820.6 57
239.1064 45048.4 4
240.1126 52180.8 5
243.0929 20128.6 2
245.109 4081624 438
252.1129 11059.9 1
257.1083 25330.2 2
260.1195 20947.8 2
260.1549 19460.6 2
266.1295 15763.6 1
268.1447 593360.7 63
271.0881 54319.4 5
271.1245 49535.7 5
272.0829 26056.9 2
272.1192 22714 2
273.0914 101180.7 10
286.1354 211009.8 22
288.151 2519916.1 270
289.0982 23572.6 2
294.1237 260926.9 28
312.1331 58859.4 6
314.1303 9301194.9 999
332.1407 3075823.5 330
//
