MassBank Record: MSBNK-BAFG-CSL2311095142
ACCESSION: MSBNK-BAFG-CSL2311095142
RECORD_TITLE: Enrofloxacin; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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: splash10-01b9-1970000000-d0f679d198118ddf70ba
PK$NUM_PEAK: 122
PK$PEAK: m/z int. rel.int.
42.0422 1.8 100
56.0566 1 55
57.0621 0.7 39
70.0694 5.7 318
72.0839 0.5 27
83.0692 0.5 27
84.0835 3 167
89.0419 0.7 39
107.0298 1 55
108.04 0.6 33
109.0455 0.6 33
115.0564 1 55
116.0487 1.2 66
127.0554 1.2 66
128.0482 0.4 22
128.0593 0.9 50
129.0557 1.3 72
130.0674 0.5 27
132.0246 0.9 50
133.0327 0.8 44
133.0444 0.9 50
134.0392 3 167
135.0479 2.4 133
136.0544 1.8 100
140.0502 0.8 44
141.0457 0.5 27
141.063 0.7 39
142.0302 0.7 39
142.0531 0.5 27
142.0674 0.5 27
144.0843 0.4 22
146.0383 1 55
146.0544 0.6 33
147.0475 1.2 66
148.0559 4.7 262
149.0594 1.1 61
154.0631 2.8 156
155.0602 1.4 78
156.0682 0.8 44
156.0798 0.6 33
157.0761 0.9 50
159.041 0.6 33
159.0529 0.6 33
160.0192 0.5 27
160.0527 1.2 66
161.026 1.3 72
161.0507 2.1 117
162.0347 2.5 139
162.0601 1.8 100
163.0428 0.4 22
163.0674 0.7 39
167.0584 1 55
168.0689 1.6 89
169.078 1.3 72
172.0555 2.5 139
172.0772 0.4 22
173.0571 2.4 133
174.0345 5 279
174.0667 3.2 178
175.0424 0.6 33
175.0658 2.8 156
176.0483 0.8 44
176.0738 3 167
180.0737 0.4 22
181.0745 1.3 72
182.0805 1.2 66
184.0593 0.7 39
185.0632 1.6 89
186.0598 0.5 27
186.0703 0.8 44
187.0308 1.3 72
187.0663 2.5 139
188.0143 4.5 251
188.0406 1.6 89
188.0738 0.8 44
189.0456 6.7 373
189.0809 0.6 33
190.0532 0.8 44
190.0744 0.4 22
195.0147 0.6 33
195.0932 0.8 44
197.0687 0.7 39
200.0501 1.4 78
200.0893 0.4 22
201.0578 1.2 66
201.0802 1.2 66
202.0291 2.6 145
202.0669 2.5 139
203.036 0.9 50
203.0613 7.8 435
204.0331 0.4 22
204.0692 1.3 72
205.0791 1.2 66
208.0866 0.9 50
209.0729 0.7 39
210.0431 0.4 22
214.0597 0.7 39
215.0249 17.9 999
215.0629 0.5 27
215.0775 0.9 50
216.0331 1.2 66
216.0811 0.7 39
217.0409 9.1 507
217.0742 0.8 44
217.109 0.5 27
223.0833 0.4 22
224.0471 0.6 33
229.0433 1 55
229.0753 1.4 78
230.0775 1 55
231.0568 0.8 44
231.0911 0.5 27
236.0844 0.4 22
242.0336 0.4 22
243.0558 6.1 340
245.1077 1.1 61
256.0505 1.1 61
258.0662 2.2 122
270.0665 1.2 66
271.0738 6.2 346
286.0973 2 111
300.1135 1.2 66
//