MassBank Record: MSBNK-BAFG-CSL2311109052
ACCESSION: MSBNK-BAFG-CSL2311109052
RECORD_TITLE: Ofloxacin; LC-ESI-QTOF; MS2; 80 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: Ofloxacin
CH$COMPOUND_CLASS: Antimicrobial; Pharmaceutical
CH$FORMULA: C18H20FN3O4
CH$EXACT_MASS: 361.1438
CH$SMILES: CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O
CH$IUPAC: InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)
CH$LINK: CAS
82419-36-1
CH$LINK: INCHIKEY
GSDSWSVVBLHKDQ-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.185 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 362.1511
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0zor-0910000000-060fa0a250f5dd8e92f9
PK$NUM_PEAK: 190
PK$PEAK: m/z int. rel.int.
42.0458 1.6 140
56.0594 0.7 61
58.0728 1.8 157
70.0692 1.4 122
72.0851 1.4 122
74.0198 0.6 52
75.027 1.4 122
76.0248 0.7 61
77.0435 0.9 78
78.0406 0.6 52
82.0694 1.3 113
83.0339 0.5 43
89.04 0.9 78
90.0341 0.8 70
93.0143 0.5 43
94.0248 0.8 70
95.0321 2.9 254
96.0319 1.4 122
97.0453 0.4 35
100.0219 0.8 70
101.0402 1 87
102.0354 3.1 271
103.0427 1.2 105
104.0115 0.4 35
104.051 2.7 236
107.0301 1.7 148
108.0252 0.7 61
108.0385 0.7 61
109.0386 0.9 78
109.048 0.4 35
110.0397 1.3 113
114.0331 0.8 70
115.0526 1.5 131
116.0502 3 262
117.0464 0.7 61
117.0572 1 87
118.0279 0.5 43
118.0589 0.7 61
120.0272 1.7 148
121.0363 2 175
122.0407 11.4 999
123.0466 2.7 236
124.0212 0.6 52
125.0343 0.6 52
127.0304 0.5 43
127.0506 0.5 43
128.0513 1.8 157
129.0474 2.2 192
130.0295 1.6 140
130.0466 0.5 43
130.0654 0.8 70
131.062 0.7 61
132.0277 0.4 35
132.0448 1.1 96
133.0442 2.2 192
134.0411 2.7 236
135.0261 1 87
135.0488 2.2 192
136.0195 0.8 70
136.0533 1 87
137.0273 0.5 43
137.0528 0.7 61
138.035 1.3 113
140.0493 1.8 157
141.0492 1.5 131
142.0545 0.9 78
142.0666 0.8 70
143.0228 0.5 43
143.0399 0.5 43
143.0606 1.4 122
144.0461 0.6 52
144.0743 0.6 52
145.0416 1.6 140
146.052 1.9 166
147.0388 4.1 359
147.0603 0.5 43
148.0227 1.8 157
148.0423 0.8 70
148.055 2.7 236
149.0505 1.9 166
150.0349 7 613
151.0427 5.5 481
152.0385 2.1 184
153.0501 0.7 61
154.0634 1.1 96
155.0597 2.3 201
156.046 0.7 61
156.07 1.2 105
157.0376 2.9 254
157.0766 0.7 61
158.0253 2.1 184
158.0524 1.1 96
159.0518 1.5 131
160.0536 3.7 324
161.0286 0.5 43
161.0405 0.6 52
161.052 1.8 157
162.0385 1.4 122
162.0608 1.1 96
163.033 1.7 148
163.0489 0.8 70
163.0681 0.6 52
164.0488 1.8 157
165.0454 4.6 403
166.0306 0.9 78
166.0529 0.8 70
167.0626 1 87
168.0679 0.5 43
169.0772 1 87
170.0572 0.9 78
170.0747 0.5 43
171.0573 3 262
172.0428 0.5 43
172.0551 1.3 113
173.0529 0.9 78
174.0372 0.8 70
174.0577 0.4 35
174.0661 0.5 43
175.0375 2 175
175.0662 0.9 78
176.0192 0.9 78
176.0469 2.4 210
176.078 0.5 43
177.0417 1.4 122
177.0622 0.5 43
178.0278 2.1 184
178.052 0.9 78
179.0358 8.2 718
179.0631 0.8 70
180.046 1.5 131
181.0686 0.6 52
182.0636 0.4 35
182.0778 0.7 61
183.054 1.6 140
183.0874 0.5 43
184.0689 0.5 43
185.0359 1.7 148
185.0664 0.9 78
186.0563 0.7 61
187.0369 0.8 70
187.0639 1.2 105
188.0482 3.2 280
189.046 2.9 254
190.0271 0.7 61
190.0528 1.1 96
191.0537 0.5 43
191.0682 0.8 70
192.046 2.3 201
193.0393 2.8 245
194.0485 5.6 490
195.06 1 87
196.094 0.4 35
197.0574 0.5 43
199.0548 0.9 78
200.0562 1.2 105
201.0617 1 87
202.0531 0.8 70
203.0225 1.2 105
203.0387 0.9 78
203.0619 2.9 254
204.0429 2.4 210
205.0391 6.9 604
205.0804 0.7 61
206.0612 0.5 43
207.0525 0.4 35
209.0697 0.5 43
210.0647 1.5 131
211.0458 0.4 35
211.0871 0.7 61
212.0605 0.4 35
213.0625 0.5 43
214.0685 0.7 61
215.0601 1 87
216.0578 1.1 96
217.0402 1 87
218.0277 0.5 43
218.0556 0.7 61
219.0555 2.6 227
221.0738 0.6 52
223.082 0.7 61
224.0811 1.8 157
225.0846 0.9 78
227.0664 0.5 43
231.0213 0.6 52
231.0575 1.5 131
238.092 0.7 61
243.0809 0.8 70
252.115 0.7 61
253.1182 0.8 70
272.0485 0.7 61
//