MassBank Record: MSBNK-BAFG-CSL2311095143
ACCESSION: MSBNK-BAFG-CSL2311095143
RECORD_TITLE: Enrofloxacin; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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: splash10-01bl-1490000000-7352e213d7bd0ddbcdec
PK$NUM_PEAK: 141
PK$PEAK: m/z int. rel.int.
44.0582 0.7 37
56.0536 1 53
57.063 1 53
70.0682 9.8 520
72.0838 1.4 74
72.0948 0.5 26
83.0732 0.5 26
84.0828 6.1 324
86.0989 0.7 37
89.0434 0.5 26
107.0297 0.5 26
109.0433 0.4 21
115.0526 0.5 26
116.0485 1.4 74
117.0554 0.4 21
127.054 0.7 37
128.0479 0.4 21
128.0593 0.7 37
130.0655 0.7 37
134.039 1.3 69
135.0462 2.6 138
136.0546 1.6 85
141.0586 0.6 31
142.0632 0.7 37
143.0609 0.8 42
144.0834 0.5 26
146.0389 0.6 31
147.0512 1.3 69
148.0552 2.9 154
149.0638 0.5 26
154.0639 2 106
155.0619 2 106
156.0658 1 53
156.0842 0.7 37
160.0487 0.9 47
161.027 0.8 42
161.0502 1.7 90
162.0341 1.5 79
162.0651 0.8 42
163.0415 0.7 37
167.0586 0.5 26
167.0751 0.5 26
168.0715 1.2 63
169.0745 0.9 47
171.0908 0.4 21
172.0546 1.9 100
173.0606 2.1 111
174.0342 2.3 122
174.0575 1.6 85
174.0729 1.6 85
175.0422 0.8 42
175.067 3.5 185
176.0474 0.9 47
176.0723 3.6 191
181.0821 0.6 31
182.083 1.1 58
183.0668 0.7 37
183.0904 0.5 26
184.0615 1.3 69
184.074 0.5 26
185.0649 1.2 63
186.0646 0.8 42
187.0355 0.8 42
187.067 2.7 143
188.0143 1.6 85
188.0453 2.2 116
188.0817 0.7 37
189.0445 8.6 456
189.0794 1.2 63
190.0553 1.9 100
191.0622 0.8 42
191.0987 0.5 26
195.0907 0.7 37
196.0703 0.4 21
197.0684 1.2 63
199.0733 0.8 42
200.0492 0.6 31
200.0781 0.7 37
201.0401 0.4 21
201.0577 1.2 63
201.0802 0.9 47
202.0293 4 212
202.0642 2.3 122
203.0376 1.4 74
203.0611 12.1 642
203.1012 0.6 31
204.0333 0.7 37
204.0695 3.4 180
205.0762 1.1 58
208.085 0.9 47
209.0748 0.5 26
209.108 0.4 21
210.0435 0.8 42
210.0996 0.5 26
214.0377 0.6 31
214.0654 0.5 26
215.0252 17.7 940
215.062 1.6 85
215.0947 0.8 42
216.0322 2.4 127
216.0688 1.5 79
216.1027 0.8 42
217.0409 14.6 775
217.0756 2.1 111
217.1097 0.5 26
218.0905 0.5 26
223.0494 0.8 42
224.0603 0.8 42
225.0728 1.4 74
225.1004 1 53
227.0935 0.6 31
229.04 1.7 90
229.0782 3.2 170
230.0518 0.7 37
230.0774 1.5 79
231.0553 2.3 122
231.0919 0.9 47
236.125 0.5 26
238.0978 0.5 26
238.1327 0.4 21
243.056 18.8 999
243.0874 1.1 58
245.0715 0.5 26
245.1065 6.2 329
245.1359 0.5 26
252.0741 0.6 31
252.1097 0.5 26
255.056 0.8 42
256.0507 1 53
257.1067 0.5 26
258.0677 7.1 377
258.0983 0.7 37
266.1273 0.8 42
270.0626 0.7 37
270.1126 0.5 26
271.074 12.8 680
285.0934 0.9 47
286.0981 17.4 924
286.1381 0.8 42
300.1147 3.6 191
342.1681 1.2 63
//