ACCESSION: MSBNK-Eawag-EQ366702
RECORD_TITLE: Enrofloxacin; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3667

CH$NAME: Enrofloxacin
CH$NAME: 1-cyclopropyl-7-(4-ethylpiperazin-4-ium-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₂₂FN₃O₃
CH$EXACT_MASS: 359.16452
CH$SMILES: CCN1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4CC4)F
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: PUBCHEM CID:71188
CH$LINK: INCHIKEY SPFYMRJSYKOXGV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 64326
CH$LINK: COMPTOX DTXSID1045619

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 360.1712
MS$FOCUSED_ION: PRECURSOR_M/Z 360.1718
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-02t9-0009000000-7c4f963eafeedb87df04
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0808 C4H10N+ 1 72.0808 -0.08
  84.0808 C5H10N+ 1 84.0808 -0.19
  86.0965 C5H12N+ 1 86.0964 0.51
  98.0964 C6H12N+ 1 98.0964 0.04
  203.0616 C11H8FN2O+ 1 203.0615 0.16
  204.0694 C11H9FN2O+ 1 204.0693 0.48
  219.0929 C12H12FN2O+ 1 219.0928 0.51
  231.093 C13H12FN2O+ 1 231.0928 0.88
  245.1087 C14H14FN2O+ 1 245.1085 0.99
  257.1091 C15H14FN2O+ 1 257.1085 2.58
  268.1449 C16H18N3O+ 3 268.1444 1.83
  273.1396 C16H18FN2O+ 2 273.1398 -0.5
  275.1423 C18H17N3+ 2 275.1417 2.04
  285.1271 C16H16FN3O+ 2 285.1272 -0.36
  287.142 C16H18FN3O+ 2 287.1428 -3
  288.1508 C16H19FN3O+ 3 288.1507 0.5
  296.1761 C18H22N3O+ 2 296.1757 1.08
  314.1665 C18H21FN3O+ 1 314.1663 0.74
  316.1821 C18H23FN3O+ 1 316.182 0.58
  342.1615 C19H21FN3O2+ 1 342.1612 0.81
  360.1719 C19H23FN3O3+ 1 360.1718 0.34
  361.1757 C17H23N5O4+ 1 361.1745 3.47
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  72.0808 3757243 15
  84.0808 795107.1 3
  86.0965 946191.6 3
  98.0964 727803.9 3
  203.0616 701793.5 2
  204.0694 1532833.8 6
  219.0929 283391.6 1
  231.093 2792878.5 11
  245.1087 30538898 126
  257.1091 530910.8 2
  268.1449 243940.1 1
  273.1396 433310.4 1
  275.1423 345147.5 1
  285.1271 278260.8 1
  287.142 498706.5 2
  288.1508 2645441.5 10
  296.1761 1121804.1 4
  314.1665 7181939.5 29
  316.1821 242024864 999
  342.1615 67508408 278
  360.1719 155377696 641
  361.1757 838962.1 3
//