MassBank Record: MSBNK-BAFG-CSL2311095149
ACCESSION: MSBNK-BAFG-CSL2311095149
RECORD_TITLE: Enrofloxacin; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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: splash10-0089-1900000000-1b068bcec8330444602c
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
42.042 2.3 478
53.0075 0.8 166
56.0543 0.7 145
70.0687 1.8 374
74.0213 0.6 124
75.0249 0.8 166
77.0428 0.9 187
83.0291 0.6 124
84.0809 0.5 104
89.0419 1.3 270
94.0239 0.4 83
95.0344 0.5 104
99.0239 0.6 124
101.0391 1.2 249
106.0213 0.5 104
107.0286 2.8 582
107.0462 0.4 83
108.0387 0.9 187
109.0457 0.7 145
113.035 0.6 124
114.0321 2 416
115.0402 0.5 104
115.0546 1.1 228
116.0485 1.3 270
117.0568 0.5 104
120.0378 0.7 145
121.0312 0.8 166
122.0384 0.5 104
125.0405 0.5 104
126.0335 1.8 374
127.0385 0.4 83
127.0551 1.4 291
128.0484 1.6 333
128.0618 0.5 104
129.0585 1.2 249
130.0667 0.9 187
132.0251 4.8 999
133.0361 3.8 790
134.0385 4.4 915
134.0721 0.5 104
135.0466 2.2 457
136.0172 0.5 104
139.0277 0.7 145
140.048 1.4 291
141.0567 1 208
142.0623 1.2 249
143.0772 0.4 83
145.0434 0.7 145
146.0387 1.5 312
146.0527 1.3 270
147.0473 1.9 395
148.0558 4.8 999
149.053 0.6 124
153.055 0.4 83
154.063 2.4 499
155.0599 1.3 270
156.0656 1.1 228
158.0384 1 208
159.0432 1.5 312
160.0189 1.6 333
160.048 2 416
161.0302 1.1 228
161.051 2.7 561
162.0353 1.4 291
166.0483 0.4 83
167.021 0.5 104
167.0654 1 208
168.0667 1 208
169.075 0.7 145
172.0545 4.1 853
172.0738 0.4 83
173.0541 2.9 603
174.0349 4 832
174.0562 1.8 374
174.0745 0.5 104
175.065 1.6 333
176.0483 0.7 145
176.076 1 208
180.0618 0.6 124
181.0749 0.5 104
184.0597 0.6 124
185.0607 1.1 228
186.0698 1 208
187.0267 1 208
187.0637 1.2 249
188.0142 3.1 645
189.0454 1.4 291
199.0692 0.6 124
200.049 0.6 124
201.0572 0.7 145
201.0841 0.6 124
202.0639 0.9 187
203.0635 1.8 374
214.0378 0.5 104
215.0239 2.8 582
215.0606 0.6 124
217.044 0.7 145
229.0773 0.5 104
243.0584 0.6 124
256.053 0.7 145
//