MassBank Record: MSBNK-Keio_Univ-KO008905
ACCESSION: MSBNK-Keio_Univ-KO008905
RECORD_TITLE: Ciprofloxacin; LC-ESI-IT; MS2; m/z: 332; [M+H]+
DATE: 2011.05.10 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID C133
CH$NAME: Ciprofloxacin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C17H18FN3O3
CH$EXACT_MASS: 331.13322
CH$SMILES: OC(=O)C(=C1)C(=O)c(c3)c(cc(N(C4)CCNC4)c(F)3)N1C(C2)C2
CH$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$LINK: NIKKAJI
J21.732H
CH$LINK: PUBCHEM 7727
CH$LINK: INCHIKEY
MYSWGUAQZAJSOK-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID8022824
AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 5.50
MS$FOCUSED_ION: PRECURSOR_M/Z 332
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis
PK$SPLASH: splash10-000i-0090000000-6fc954ec7c93eaabef55
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
116.1 5.31 2
130.2 1.06 1
153.1 1.56 1
159.1 2.06 1
160.9 3.81 2
163.0 1.06 1
171.0 1.87 1
173.7 1.06 1
175.0 1.81 1
176.1 4.00 2
178.0 2.25 1
184.0 3.94 2
185.1 2.12 1
185.9 2.06 1
187.2 1.56 1
189.0 7.44 3
190.1 3.50 1
191.0 12.38 5
194.0 9.06 4
197.9 34.06 14
199.0 3.31 1
200.8 3.94 2
203.0 50.88 21
204.0 21.62 9
205.1 62.29 26
206.2 5.69 2
207.0 5.12 2
209.9 8.37 3
210.9 7.19 3
212.1 18.57 8
213.0 11.75 5
213.9 8.13 3
215.0 0.75 1
217.0 9.69 4
217.9 3.25 1
219.1 5.06 2
225.1 14.37 6
226.1 39.49 16
227.1 74.31 31
229.0 3.56 1
230.0 3.25 1
231.0 91.92 38
232.0 27.43 11
233.0 4.25 2
238.0 3.94 2
239.0 34.62 14
240.0 40.31 17
245.1 408.13 170
247.0 5.88 2
248.0 3.50 1
248.9 3.19 1
250.0 2.69 1
250.9 6.00 2
252.0 5.88 2
253.1 12.50 5
256.1 3.25 1
258.0 24.07 10
266.1 1.19 1
267.0 1.06 1
268.1 430.56 179
270.9 3.37 1
272.0 9.18 4
273.0 6.13 3
279.4 5.37 2
286.1 38.80 16
287.2 15.06 6
288.1 2404.10 999
288.9 2.94 1
290.2 14.37 6
291.2 2.00 1
294.1 10.75 4
312.1 63.24 26
313.5 1.56 1
332.1 99.44 41
333.0 1.50 1
333.8 1.31 1
352.9 0.81 1
359.1 36.25 15
364.0 1.50 1
374.2 1.75 1
//