ACCESSION: MSBNK-Eawag-EQ01082401
RECORD_TITLE: Gatifloxacin; LC-ESI-QFT; MS2; CE: 15%; 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 15 % (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$SPLASH: splash10-004i-0009000000-10c272e0a17d92d06150
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  332.1771 C18H23FN3O2+ 1 332.1769 0.63
  376.1668 C19H23FN3O4+ 1 376.1667 0.29
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  332.1771 3888150.2 15
  376.1668 250845408 999
//
