ACCESSION: MSBNK-UFZ-WANA060305070APH
RECORD_TITLE: Norfloxacin; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Norfloxacin
CH$NAME: 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₁₈FN₃O₃
CH$EXACT_MASS: 319.133219656
CH$SMILES: CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1
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$LINK: CHEBI 100246
CH$LINK: KEGG D00210
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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-335
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.060 min

MS$FOCUSED_ION: BASE_PEAK 320.1418
MS$FOCUSED_ION: PRECURSOR_M/Z 320.1405
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3502852
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 3.11.2

PK$SPLASH: splash10-00b9-0096000000-1893cc3ded48a50c6d5c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  207.0926 C11H12FN2O+ 2 207.0928 -0.84
  219.0933 C12H12FN2O+ 1 219.0928 2.01
  233.1089 C13H14FN2O+ 1 233.1085 1.96
  256.1449 C15H18N3O+ 2 256.1444 1.81
  274.1353 C15H17FN3O+ 1 274.135 1.16
  276.1512 C15H19FN3O+ 1 276.1507 1.82
  302.1304 C16H17FN3O2+ 1 302.1299 1.45
  320.1409 C16H19FN3O3+ 1 320.1405 1.12
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  207.0926 1809.2 3
  219.0933 8151.6 14
  233.1089 81972.4 146
  256.1449 30054.9 53
  274.1353 6256.7 11
  276.1512 560302.9 999
  302.1304 68522.7 122
  320.1409 412086 734
//