ACCESSION: MSBNK-UFZ-WANA027811C9CFPH
RECORD_TITLE: Enrofloxacin; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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$EXACT_MASS: 359.164519784
CH$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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.884 min

MS$FOCUSED_ION: BASE_PEAK 311.1321
MS$FOCUSED_ION: PRECURSOR_M/Z 360.1718
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 15121305
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 3.11.2

PK$SPLASH: splash10-014j-0049000000-1955334ab448ac179eba
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0649 C4H8N+ 1 70.0651 -3.36
  72.0807 C4H10N+ 1 72.0808 -1.69
  84.0807 C5H10N+ 1 84.0808 -0.55
  86.0964 C5H12N+ 1 86.0964 -0.61
  98.0964 C6H12N+ 1 98.0964 -0.49
  99.1043 C6H13N+ 1 99.1043 0.12
  163.0663 C9H8FN2+ 1 163.0666 -2.02
  203.0616 C11H8FN2O+ 1 203.0615 0.42
  204.0693 C11H9FN2O+ 1 204.0693 -0.01
  217.0773 C12H10FN2O+ 1 217.0772 0.62
  217.1132 C13H14FN2+ 1 217.1136 -1.6
  219.0929 C12H12FN2O+ 1 219.0928 0.42
  225.1027 C14H13N2O+ 2 225.1022 2.05
  227.0983 C14H12FN2+ 1 227.0979 1.57
  231.0929 C13H12FN2O+ 1 231.0928 0.42
  245.1085 C14H14FN2O+ 2 245.1085 0.26
  246.1121 C14H16NO3+ 1 246.1125 -1.38
  257.1087 C15H14FN2O+ 1 257.1085 0.92
  259.1234 C15H16FN2O+ 2 259.1241 -2.6
  260.1201 C19H16O+ 3 260.1196 1.88
  268.1435 C16H18N3O+ 1 268.1444 -3.44
  275.1422 C18H17N3+ 2 275.1417 1.81
  285.1267 C16H16FN3O+ 2 285.1272 -1.57
  287.1432 C16H18FN3O+ 2 287.1428 1.21
  288.1507 C16H19FN3O+ 3 288.1507 -0.01
  296.1754 C15H23FN3O2+ 2 296.1769 -5
  314.1664 C18H21FN3O+ 1 314.1663 0.36
  316.1818 C18H23FN3O+ 1 316.182 -0.5
  342.161 C19H21FN3O2+ 1 342.1612 -0.63
  360.1715 C19H23FN3O3+ 1 360.1718 -0.85
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  70.0649 4806.2 1
  72.0807 218560.6 90
  84.0807 60042.8 24
  86.0964 47391.5 19
  98.0964 33028.8 13
  99.1043 4967.3 2
  163.0663 11455.5 4
  203.0616 40640 16
  204.0693 82852.9 34
  217.0773 10110.4 4
  217.1132 7910.4 3
  219.0929 10279.3 4
  225.1027 5364.8 2
  227.0983 7701 3
  231.0929 100650 41
  245.1085 1245579.8 516
  246.1121 44208.9 18
  257.1087 25339.2 10
  259.1234 6636.1 2
  260.1201 8153.1 3
  268.1435 7607.3 3
  275.1422 9736.4 4
  285.1267 9663.9 4
  287.1432 9813.4 4
  288.1507 58715.5 24
  296.1754 18198 7
  314.1664 151476.6 62
  316.1818 2410792.2 999
  342.161 511680.8 212
  360.1715 473176.7 196
//