ACCESSION: MSBNK-Eawag-EA023209
RECORD_TITLE: Norfloxacin; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 232

CH$NAME: Norfloxacin
CH$NAME: 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,4-dihydroquinoline-3-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₁₈FN₃O₃
CH$EXACT_MASS: 319.1332
CH$SMILES: CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N3CCNCC3
CH$IUPAC: InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)
CH$LINK: CAS 70458-96-7
CH$LINK: KEGG C06687
CH$LINK: PUBCHEM CID:4539
CH$LINK: INCHIKEY OGJPXUAPXNRGGI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4380
CH$LINK: COMPTOX DTXSID7037680

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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 4.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 320.1415
MS$FOCUSED_ION: PRECURSOR_M/Z 320.1405
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 1.3.1

PK$SPLASH: splash10-0fmi-0039000000-74150f6e5c4d2dcba6ab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0652 C4H8N+ 1 70.0651 0.78
  207.0933 C11H12FN2O+ 1 207.0928 2.28
  219.0929 C12H12FN2O+ 1 219.0928 0.19
  228.1128 C13H14N3O+ 1 228.1131 -1.31
  233.1086 C13H14FN2O+ 1 233.1085 0.44
  256.1446 C12H19FN3O2+ 2 256.1456 -3.95
  259.1248 C15H16FN2O+ 1 259.1241 2.79
  274.135 C15H17FN3O+ 1 274.135 -0.24
  276.1509 C15H19FN3O+ 1 276.1507 0.88
  302.1301 C16H17FN3O2+ 1 302.1299 0.62
  320.1406 C16H19FN3O3+ 1 320.1405 0.17
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  70.0652 11328.3 1
  207.0933 14561.5 1
  219.0929 70157.3 9
  228.1128 7587.8 1
  233.1086 711303.7 94
  256.1446 246030.1 32
  259.1248 10467.3 1
  274.135 59467.4 7
  276.1509 4775680.4 636
  302.1301 6197108.6 826
  320.1406 7489825.7 999
//