MassBank Record: MSBNK-BAFG-CSL2311109053
ACCESSION: MSBNK-BAFG-CSL2311109053
RECORD_TITLE: Ofloxacin; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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: splash10-004i-9300000000-c6be37047c6dd279d09e
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
42.0468 1.5 172
51.0341 1.6 183
57.0205 1.5 172
58.0714 0.4 45
70.0267 1.2 137
73.0156 1 114
74.0203 6.5 746
75.0125 0.7 80
75.0281 8.7 999
76.0215 3 344
77.0417 1.6 183
78.0379 0.9 103
81.0168 1.9 218
83.033 1.1 126
86.0145 0.7 80
87.0248 1.3 149
88.0253 0.5 57
89.0394 1.1 126
93.0159 1.5 172
94.0199 0.6 68
94.028 0.5 57
95.0312 1.8 206
96.0275 0.9 103
96.0399 0.7 80
98.0176 1.2 137
99.0125 2.8 321
100.0207 2.9 333
101.0387 1.2 137
102.0372 1 114
104.0507 0.9 103
105.0113 0.7 80
107.0312 3.1 355
108.0253 0.6 68
108.0393 0.4 45
113.0402 0.6 68
114.0345 0.9 103
115.0578 0.5 57
120.0327 0.5 57
121.0333 0.5 57
122.0387 1.5 172
126.0354 0.5 57
128.0525 0.7 80
133.0427 0.6 68
158.043 0.5 57
//