MassBank Record: MSBNK-BAFG-CSL2311109048
ACCESSION: MSBNK-BAFG-CSL2311109048
RECORD_TITLE: Ofloxacin; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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: splash10-0fi1-6900000000-c5f97fba129caeee76ad
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
42.0458 1.4 196
51.0316 0.8 112
57.0198 0.5 70
58.0739 0.9 126
70.0269 0.7 98
74.0208 3 422
75.0135 0.7 98
75.0279 7.1 999
76.0237 2.2 309
77.0433 1.8 253
78.0406 1.5 211
81.0188 2 281
82.0202 1.1 154
82.0666 0.5 70
83.0328 2.1 295
87.0249 0.9 126
88.0268 0.8 112
89.0419 2.5 351
90.0373 1.3 182
91.0555 0.5 70
93.0163 1.4 196
94.0217 1.5 211
95.0317 4.8 675
96.0275 2.2 309
97.0062 0.5 70
97.0349 1.1 154
98.0161 0.6 84
99.0138 1.7 239
100.0192 4.4 619
101.0398 1.8 253
102.0351 4 562
103.0462 0.8 112
104.0151 0.5 70
104.0506 2 281
105.0142 0.7 98
106.0219 0.6 84
107.0297 4.1 576
108.0284 1.3 182
109.0357 0.9 126
110.042 0.8 112
113.0391 1.1 154
114.0348 1.4 196
115.0375 0.7 98
115.0561 0.7 98
116.0497 0.7 98
117.0447 0.4 56
117.057 0.5 70
118.0295 0.5 70
119.0261 0.9 126
120.0251 1.1 154
120.0378 0.9 126
121.0305 0.8 112
122.0406 5.2 731
123.0353 0.5 70
123.0471 0.6 84
126.0365 0.7 98
127.0343 0.5 70
127.0534 0.6 84
128.0499 1.9 267
129.0433 1.5 211
130.0314 0.7 98
131.0239 0.5 70
132.0249 1.1 154
133.0443 1.9 267
134.042 0.6 84
135.0464 1.6 225
137.0483 0.7 98
141.0437 0.6 84
142.055 0.6 84
145.0418 0.4 56
146.0391 1.2 168
147.034 0.4 56
148.0512 0.7 98
150.0356 0.8 112
151.0429 1 140
152.0387 0.9 126
155.0574 0.7 98
156.0396 0.8 112
157.0466 0.4 56
158.041 0.6 84
159.0441 0.7 98
160.0519 0.5 70
164.0476 0.6 84
165.0499 0.7 98
//
system version 2.2.6-SNAPSHOT