ACCESSION: MSBNK-Eawag-EQ307801
RECORD_TITLE: Enoxacin; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3078

CH$NAME: Enoxacin
CH$NAME: 1-Ethyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-1,8-naphthyridine-3-carboxylic acid
CH$NAME: 1-ethyl-6-fluoranyl-4-oxidanylidene-7-piperazin-1-yl-1,8-naphthyridine-3-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₇FN₄O₃
CH$EXACT_MASS: 320.12847
CH$SMILES: Fc1c(nc2c(c1)C(=O)C(\C(=O)O)=C/N2CC)N3CCNCC3
CH$IUPAC: InChI=1S/C15H17FN4O3/c1-2-19-8-10(15(22)23)12(21)9-7-11(16)14(18-13(9)19)20-5-3-17-4-6-20/h7-8,17H,2-6H2,1H3,(H,22,23)
CH$LINK: CAS 74011-58-8
CH$LINK: KEGG C06979
CH$LINK: PUBCHEM CID:28230148
CH$LINK: INCHIKEY IDYZIJYBMGIQMJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3116
CH$LINK: COMPTOX DTXSID5022984

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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 4.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 321.136
MS$FOCUSED_ION: PRECURSOR_M/Z 321.1357
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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$SPLASH: splash10-00di-0009000000-c343d2455564f9c283ab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  234.104 C12H13FN3O+ 2 234.1037 1.12
  257.1398 C14H17N4O+ 2 257.1397 0.36
  277.146 C14H18FN4O+ 1 277.1459 0.45
  303.1241 C15H16FN4O2+ 1 303.1252 -3.47
  321.1358 C15H18FN4O3+ 1 321.1357 0.3
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  234.104 1146214 5
  257.1398 1574151.5 8
  277.146 6544824.4 34
  303.1241 2507712.7 13
  321.1358 191818003.5 999
//