MassBank Record: EQ307802

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Enoxacin; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: EQ307802
RECORD_TITLE: Enoxacin; LC-ESI-QFT; MS2; CE: 30; 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: 320.1284699999999929787009023129940032958984375
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: CHEMSPIDER 3116
CH$LINK: COMPTOX DTXSID5022984
CH$LINK: INCHIKEY IDYZIJYBMGIQMJ-UHFFFAOYSA-N
CH$LINK: KEGG C06979
CH$LINK: PUBCHEM CID:28230148

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-00di-0039000000-c8fb064ca8dcd22fd051
PK$ANNOTATION: 70.0651 C4H8N+ 1 70.0651 -0.65
  205.0648 C15H9O+ 2 205.0648 0.19
  206.0725 C15H10O+ 2 206.0726 -0.42
  206.0842 C14H10N2+ 2 206.0838 1.89
  207.0932 C11H12FN2O+ 1 207.0928 1.6
  208.0881 C10H11FN3O+ 2 208.0881 0.06
  220.0877 C11H11FN3O+ 2 220.0881 -1.71
  221.0956 C11H12FN3O+ 2 221.0959 -1.23
  228.1003 C12H12N4O+ 1 228.1006 -1.28
  229.1085 C12H13N4O+ 2 229.1084 0.58
  232.0516 C11H7FN3O2+ 2 232.0517 -0.48
  234.1038 C12H13FN3O+ 1 234.1037 0.44
  250.0627 C11H9FN3O3+ 1 250.0622 1.94
  257.1397 C14H17N4O+ 2 257.1397 0.16
  277.146 C14H18FN4O+ 1 277.1459 0.3
  278.0938 C13H13FN3O3+ 1 278.0935 0.77
  301.1302 C15H17N4O3+ 1 301.1295 2.14
  303.1245 C15H16FN4O2+ 1 303.1252 -2.08
  321.1358 C15H18FN4O3+ 1 321.1357 0.14
  323.1395 C14H18FN5O3+ 1 323.1388 2.11
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  70.0651 737458.5 5
  205.0648 1153501.5 8
  206.0725 2857544.5 22
  206.0842 212712.2 1
  207.0932 239856.6 1
  208.0881 772698.5 5
  220.0877 337354.8 2
  221.0956 217722.9 1
  228.1003 258178.8 1
  229.1085 2440662.7 18
  232.0516 262994.3 2
  234.1038 17075469.4 131
  250.0627 174453.5 1
  257.1397 16963787.2 131
  277.146 14653864.2 113
  278.0938 1014406 7
  301.1302 726111.1 5
  303.1245 5457214.6 42
  321.1358 129236297.7 999
  323.1395 189619.8 1
//