MassBank Record: MSBNK-BAFG-CSL2311109050
ACCESSION: MSBNK-BAFG-CSL2311109050
RECORD_TITLE: Ofloxacin; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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: splash10-03xu-0196000000-8fed13edb739f61aa5ae
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
58.0718 1.6 20
70.0712 2.5 32
72.0871 1.7 22
122.042 1 12
150.0332 1.4 18
158.0214 1.1 14
176.0512 0.8 10
178.0288 2.6 33
179.0366 5.9 76
180.048 0.9 11
185.0727 0.9 11
191.0625 0.9 11
192.0436 1.7 22
193.0418 2.8 36
194.0531 3.7 48
195.0498 1 12
199.0502 2.7 35
200.0572 1.3 16
201.0678 1 12
202.0666 0.9 11
203.0338 1.1 14
203.062 1.3 16
204.0445 1.9 24
204.0687 0.8 10
205.0379 9.6 124
205.0751 4 51
206.0499 1 12
207.0567 0.9 11
217.0386 1.3 16
218.0528 1.7 22
219.057 11 142
220.0659 2.2 28
221.0719 15 194
225.0913 1.2 15
226.0681 0.9 11
226.0977 1.5 19
227.0696 1.1 14
231.022 1.1 14
231.0528 1.4 18
232.0772 0.8 10
233.0723 3.9 50
234.0865 1 12
235.0857 1.2 15
241.0928 1.8 23
245.071 2.1 27
246.0744 0.9 11
247.0857 5.9 76
252.0766 1 12
253.119 4.4 57
254.0956 1.4 18
255.1066 1.4 18
258.0666 1 12
261.1027 77 999
267.074 1.3 16
268.0728 1.5 19
268.1089 8.2 106
268.1462 1.6 20
270.1209 2.3 29
273.0995 2.9 37
275.1142 1 12
280.0708 0.8 10
281.0869 1 12
286.0584 1.2 15
296.1085 3.9 50
296.1338 4.6 59
298.1478 1.4 18
301.0874 8 103
301.1206 1.3 16
316.1078 4.9 63
316.1441 8.5 110
318.1599 47.2 612
324.131 3 38
344.1389 55.3 717
362.1494 20.2 262
//