MassBank Record: MSBNK-BAFG-CSL2311095150
ACCESSION: MSBNK-BAFG-CSL2311095150
RECORD_TITLE: Enrofloxacin; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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: splash10-0a59-7900000000-ead731a94adec41ca264
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
42.043 1.7 273
53.0076 0.7 112
56.0547 0.7 112
57.02 1.3 209
70.0661 0.4 64
74.0186 1.9 306
75.0258 3.7 596
77.0408 0.9 145
78.0431 0.4 64
81.0189 1.5 241
82.0129 0.7 112
83.032 0.8 128
85.0105 0.4 64
86.0188 0.8 128
87.0219 1 161
88.021 0.9 145
89.0406 1.1 177
93.0138 1.1 177
94.0223 0.9 145
95.0305 0.6 96
98.0154 1 161
99.0224 1.5 241
99.0353 0.6 96
100.0193 1.5 241
101.038 1 161
102.0485 0.4 64
105.0143 1.5 241
105.0296 0.5 80
106.0219 0.9 145
107.0289 6.2 999
108.0236 0.6 96
108.0377 0.5 80
112.0189 0.4 64
113.0365 1 161
114.0357 0.8 128
120.0366 0.9 145
125.037 1.1 177
126.0317 0.6 96
126.0446 0.8 128
127.0556 0.4 64
128.0481 0.7 112
131.0304 0.5 80
132.0246 2.4 386
132.0461 0.8 128
133.041 1.4 225
134.0399 0.8 128
140.0486 0.7 112
145.0422 0.5 80
146.0393 0.6 96
148.0538 0.9 145
152.0496 0.5 80
158.0387 0.5 80
172.0553 1 161
//