MassBank Record: MSBNK-BAFG-CSL2311109055
ACCESSION: MSBNK-BAFG-CSL2311109055
RECORD_TITLE: Ofloxacin; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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: splash10-0mtc-0790000000-016f093c3bd52646877f
PK$NUM_PEAK: 219
PK$PEAK: m/z int. rel.int.
42.0467 0.6 31
56.0588 0.5 26
58.0739 2.2 116
70.0713 3.3 175
72.086 3.7 196
82.0698 1.1 58
95.0318 0.6 31
97.0793 0.5 26
102.0349 1 53
104.0506 0.7 37
115.0554 0.9 47
116.0506 1.1 58
117.0617 0.6 31
118.0665 0.4 21
122.0395 6.7 356
123.0463 1 53
128.0509 0.8 42
129.045 0.6 31
130.0304 1.2 63
130.0674 0.4 21
132.0435 0.7 37
133.0443 0.5 26
134.0415 1 53
135.0475 0.7 37
136.0589 0.6 31
137.0518 0.8 42
138.0337 1 53
140.049 1 53
142.062 0.5 26
143.0622 0.6 31
144.0452 0.5 26
144.0731 0.6 31
145.0374 0.6 31
145.0515 0.4 21
146.0578 1.1 58
147.0389 1 53
147.0538 0.6 31
148.0174 0.6 31
148.0547 2 106
149.0557 0.7 37
149.0661 0.4 21
150.0351 6.9 366
151.0436 3.7 196
152.0462 1.1 58
154.0624 0.7 37
155.0621 1.1 58
156.0444 1 53
156.0722 0.6 31
157.0396 1.2 63
157.0792 0.7 37
158.0242 3.2 170
158.0603 0.7 37
159.0541 0.5 26
160.0568 2.9 154
161.0528 0.8 42
162.0342 1.4 74
162.0617 0.9 47
163.0398 1.3 69
164.0507 2.2 116
165.0442 3.4 180
166.0282 0.5 26
169.0427 0.4 21
169.0784 0.6 31
170.0601 1 53
171.0562 4.4 233
172.059 1.5 79
173.0375 0.4 21
173.0663 0.7 37
174.0346 0.6 31
174.064 0.9 47
175.0353 1.3 69
175.0657 0.9 47
176.0142 0.6 31
176.0463 1.6 85
176.0721 0.4 21
176.081 0.4 21
177.0463 0.7 37
177.0564 1.4 74
178.029 9 478
178.0615 0.9 47
179.038 13.3 706
179.0621 1 53
180.0433 2.5 132
183.0567 1.4 74
184.0623 1.2 63
184.0882 0.5 26
185.0337 1.1 58
185.0728 1.1 58
186.0792 0.6 31
187.068 1 53
187.0903 0.4 21
188.0501 5.6 297
189.0481 1.3 69
190.0553 2.6 138
191.0371 1.4 74
191.0625 1.1 58
192.0437 5.8 308
193.0409 8.6 456
193.078 0.6 31
194.0504 11.2 595
195.0564 1.5 79
195.0872 0.7 37
196.0912 0.7 37
197.0764 1.3 69
197.0963 0.6 31
198.0636 0.9 47
198.077 0.7 37
199.0486 4.3 228
199.0782 1.8 95
200.0446 0.5 26
200.0618 2.3 122
201.0659 2.7 143
202.0579 1.3 69
203.0295 2.8 148
203.0604 6.1 324
204.0441 6.1 324
204.0862 0.6 31
205.0151 0.6 31
205.0416 18.8 999
205.0735 3.6 191
206.053 2.5 132
206.0752 0.5 26
207.0575 1.4 74
207.0746 0.6 31
208.079 0.4 21
209.0727 0.6 31
209.1012 0.6 31
210.0743 1.7 90
210.1037 0.5 26
211.0843 2.7 143
212.079 0.4 21
212.0867 0.5 26
213.056 0.6 31
214.0589 0.5 26
214.0744 0.5 26
215.0557 1.1 58
216.0667 0.9 47
217.0395 2.5 132
217.0751 0.7 37
218.0223 0.7 37
218.0543 3.2 170
218.0845 0.6 31
219.0563 16.3 866
219.089 0.6 31
220.0709 2.3 122
221.0721 18.6 988
222.0685 0.4 21
223.0766 0.6 31
224.0807 2.2 116
225.0534 0.5 26
225.0738 0.6 31
225.0911 2.2 116
226.0609 1.4 74
226.096 1.8 95
227.0254 0.4 21
227.0715 1.3 69
228.065 0.7 37
229.0747 1 53
230.071 1.1 58
231.018 3.5 185
231.0553 3.2 170
231.0807 1.2 63
232.067 1.4 74
232.0964 0.4 21
233.0338 0.5 26
233.0705 2.5 132
234.0836 1.5 79
236.083 0.4 21
238.059 0.5 26
238.0766 0.5 26
238.0967 2.4 127
238.1322 0.6 31
239.1054 0.6 31
240.0789 1.3 69
240.1082 0.7 37
241.0958 1.2 63
243.0843 0.7 37
243.1164 0.5 26
244.0536 1.1 58
245.0351 1 53
245.0749 1.7 90
246.0648 0.9 47
247.0872 2.6 138
252.0772 1.2 63
252.1163 0.8 42
253.0862 1.2 63
253.1196 7.5 398
254.0605 1.1 58
254.0973 0.6 31
255.0745 1.3 69
255.0977 0.4 21
258.0669 2 106
258.142 0.6 31
259.0479 1.2 63
259.0677 0.5 26
259.0882 0.8 42
261.1027 16.8 892
266.0949 0.6 31
267.0759 0.8 42
267.0995 0.9 47
268.0684 1.1 58
268.1077 4.4 233
272.0417 0.9 47
272.0517 0.9 47
273.0713 0.7 37
273.0996 0.9 47
275.1075 0.5 26
281.0863 1 53
286.0621 4.3 228
286.1032 0.6 31
287.0697 0.9 47
287.0846 0.5 26
296.0924 0.4 21
296.1141 0.5 26
296.1381 0.7 37
300.0784 0.5 26
301.086 3.4 180
301.1267 1 53
344.1346 1.5 79
//