MassBank Record: MSBNK-BAFG-CSL2311095155
ACCESSION: MSBNK-BAFG-CSL2311095155
RECORD_TITLE: Enrofloxacin; LC-ESI-QTOF; MS2; 80 V
DATE: 2023.11.09
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$NAME: Enrofloxacin
CH$COMPOUND_CLASS: Pharmaceutical; Antimicrobial
CH$FORMULA: C19H22FN3O3
CH$EXACT_MASS: 359.1645
CH$SMILES: CCN1CCN(CC1)c2cc3N(C=C(C(O)=O)C(=O)c3cc2F)C4CC4
CH$IUPAC: InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26)
CH$LINK: CAS
93106-60-6
CH$LINK: INCHIKEY
SPFYMRJSYKOXGV-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 5.696 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 360.1718
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: splash10-01b9-0920000000-480450e407b158bf49ae
PK$NUM_PEAK: 108
PK$PEAK: m/z int. rel.int.
44.0586 0.7 78
53.0075 0.4 44
70.0678 4 448
70.0823 0.5 56
77.0422 0.6 67
84.0828 1.1 123
89.04 1.4 157
95.0296 0.5 56
101.038 0.7 78
107.0287 1.7 190
108.0378 0.5 56
109.0466 0.9 101
114.0348 1.7 190
115.0535 1.2 134
116.0486 1.4 157
120.0362 0.4 44
121.0337 0.8 89
122.0405 0.7 78
126.0319 0.5 56
127.0508 0.9 101
128.0498 2.5 280
129.0564 1 112
130.0655 0.9 101
132.024 2.1 235
133.0313 1.6 179
133.0454 1.3 145
134.0402 5 561
135.048 2 224
136.0537 1.2 134
139.027 0.6 67
140.0479 1.1 123
141.0426 0.5 56
141.0561 0.9 101
142.0279 0.5 56
142.0629 0.8 89
144.0363 0.5 56
145.0424 1.2 134
146.0391 1.3 145
146.051 1.4 157
147.0462 2.3 258
148.0553 6 673
149.0598 0.5 56
152.0573 0.4 44
153.0616 0.6 67
154.0642 2.9 325
155.06 2.4 269
156.0691 1.6 179
157.0752 0.8 89
158.0513 0.5 56
159.0356 0.4 44
159.0483 1.1 123
160.0189 0.6 67
160.0525 2.3 258
161.0261 1.8 202
161.0508 4.5 505
162.0357 3.1 347
162.0708 0.6 67
167.0246 0.6 67
167.0612 1.7 190
168.0693 1.6 179
169.0757 1.1 123
172.0542 2.9 325
173.0509 1.6 179
173.0676 0.4 44
173.0812 0.4 44
174.0346 4.6 516
174.0639 3.8 426
175.0417 0.5 56
175.0651 3.7 415
176.0527 0.9 101
176.0748 1.3 145
180.0776 0.6 67
181.0762 0.6 67
182.0602 0.6 67
182.0815 0.5 56
185.0631 1.7 190
186.0673 1.6 179
187.0294 0.8 89
187.0658 1.7 190
188.0144 5.3 594
188.0465 0.8 89
189.0456 3.5 392
195.0212 0.7 78
195.0888 0.9 101
200.0554 1.3 145
201.0551 1.3 145
201.0798 1 112
202.0325 1.3 145
202.0693 1.2 134
203.0609 4.1 460
204.0704 0.7 78
205.0778 0.6 67
215.025 8.9 999
215.0574 0.5 56
215.0741 0.5 56
216.0384 0.5 56
217.0404 3.9 437
225.0916 0.4 44
229.0769 1.5 168
230.0759 0.5 56
231.0574 0.4 44
242.0389 0.6 67
243.0583 1.3 145
245.1083 0.6 67
255.0579 0.4 44
256.0524 0.7 78
258.075 0.7 78
271.0725 1.2 134
//