ACCESSION: MSBNK-Eawag-EQ01082402
RECORD_TITLE: Gatifloxacin; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 10824
CH$NAME: Gatifloxacin
CH$NAME: 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C19H22FN3O4
CH$EXACT_MASS: 375.1594344
CH$SMILES: CC1CN(CCN1)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)C4CC4)F
CH$IUPAC: InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26)
CH$LINK: CAS 160738-57-8
CH$LINK: CHEBI 5280
CH$LINK: KEGG C07661
CH$LINK: PUBCHEM CID:5379
CH$LINK: INCHIKEY XUBOMFCQGDBHNK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5186
AC$INSTRUMENT: Exploris 240 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$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-405
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 3.969 min
MS$FOCUSED_ION: BASE_PEAK 376.1668
MS$FOCUSED_ION: PRECURSOR_M/Z 376.1667
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 3.15.1.1
PK$SPLASH: splash10-0059-0029000000-fbc6754c81049bfa3ad4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  234.0799 C12H11FN2O2+ 2 234.0799 -0.2
  245.1091 C14H14FN2O+ 1 245.1085 2.53
  248.0954 C13H13FN2O2+ 2 248.0956 -0.79
  259.0882 C14H12FN2O2+ 1 259.0877 1.87
  260.0943 C17H12N2O+ 2 260.0944 -0.34
  261.1033 C14H14FN2O2+ 2 261.1034 -0.29
  274.1113 C15H15FN2O2+ 2 274.1112 0.44
  275.1191 C15H16FN2O2+ 2 275.119 0.09
  276.1145 C19H16O2+ 4 276.1145 -0.09
  289.1348 C16H18FN2O2+ 2 289.1347 0.54
  332.1772 C18H23FN3O2+ 1 332.1769 0.91
  358.1565 C19H21FN3O3+ 1 358.1561 0.93
  376.1669 C19H23FN3O4+ 1 376.1667 0.54
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  234.0799 1623644.1 17
  245.1091 1502861.8 15
  248.0954 1711457.6 18
  259.0882 1260126.4 13
  260.0943 3083790.5 32
  261.1033 7121343.5 75
  274.1113 10484901 111
  275.1191 2593665.5 27
  276.1145 1200974.1 12
  289.1348 19698968 209
  332.1772 65162600 693
  358.1565 22942010 244
  376.1669 93926408 999
//
