ACCESSION: MSBNK-Athens_Univ-AU102902
RECORD_TITLE: Enrofloxacin; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1029

CH$NAME: Enrofloxacin
CH$NAME: 1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₂₂FN₃O₃
CH$EXACT_MASS: 359.1645198
CH$SMILES: CCN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1)C(O)=O
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$LINK: CHEBI 35720
CH$LINK: KEGG D02473
CH$LINK: PUBCHEM CID:71188
CH$LINK: INCHIKEY SPFYMRJSYKOXGV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 64326
CH$LINK: COMPTOX DTXSID1045619

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.514 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 238.099
MS$FOCUSED_ION: PRECURSOR_M/Z 360.1718
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-03di-0009000000-76c77dfee26303ffacf8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  245.1074 C17H13N2+ 3 245.1073 0.42
  261.1022 C17H13N2O+ 3 261.1022 -0.09
  314.1657 C18H21FN3O+ 2 314.1663 -1.94
  316.1816 C18H23FN3O+ 1 316.182 -1.16
  317.1846 C17[13]CH23FN3O+ 1 317.1859 -4.16
  318.1606 C17H21FN3O2+ 2 318.1612 -2.01
  319.1637 C16[13]CH21FN3O2+ 1 319.1651 -4.62
  342.1606 C19H21FN3O2+ 1 342.1612 -1.79
  343.1637 C18[13]CH21FN3O2+ 1 343.1651 -4.12
  360.1715 C19H23FN3O3+ 1 360.1718 -0.95
  361.1743 C18[13]CH23FN3O3+ 1 361.1757 -3.75
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  245.1074 18468 22
  261.1022 14620 17
  314.1657 4504 5
  316.1816 295640 360
  317.1846 53372 65
  318.1606 117336 143
  319.1637 17572 21
  342.1606 72636 88
  343.1637 15604 19
  360.1715 819216 999
  361.1743 152452 185
//