MassBank Record: MSBNK-BAFG-CSL2311095148
ACCESSION: MSBNK-BAFG-CSL2311095148
RECORD_TITLE: Enrofloxacin; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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: splash10-0aea-9700000000-fc5b40ad42e114af6fdc
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
42.0419 1.7 458
53.011 0.7 188
57.0169 0.6 161
73.0114 0.7 188
74.0191 3 809
75.0249 2.8 755
77.0422 0.7 188
81.0171 1.3 351
81.0325 0.4 108
82.0117 0.6 161
83.0314 0.5 134
85.0095 0.4 108
85.0153 0.4 108
86.0165 1.1 297
87.0245 0.8 216
88.0229 0.9 242
89.0401 1.2 323
93.0139 0.8 216
94.023 0.9 242
95.0328 0.4 108
96.0391 0.6 161
98.0157 1.5 404
98.0319 0.5 134
99.0236 2 539
100.0201 1.6 432
101.0376 0.7 188
102.0412 0.8 216
105.0152 1.6 432
106.0201 0.6 161
107.0294 3.7 999
108.0383 0.5 134
113.037 0.4 108
114.035 0.6 161
120.0367 0.8 216
125.0402 0.6 161
126.0369 0.7 188
127.0554 0.7 188
128.0501 0.4 108
131.03 0.5 134
132.0262 1.9 513
139.0534 0.5 134
140.0461 0.6 161
140.054 0.4 108
144.0363 0.4 108
145.0479 0.5 134
146.0537 0.5 134
154.0599 0.4 108
158.038 0.5 134
//