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
//