ACCESSION: MSBNK-UFZ-WANA060311C9CFPH
RECORD_TITLE: Norfloxacin; LC-ESI-ITFT; MS2; CE: 40%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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 4.133 min

MS$FOCUSED_ION: BASE_PEAK 320.1416
MS$FOCUSED_ION: PRECURSOR_M/Z 320.1405
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3012993.5
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$SPLASH: splash10-0059-0091000000-8f2ff401af5316fc758c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0651 C3H8N+ 1 58.0651 -0.87
  70.0652 C4H8N+ 1 70.0651 0.67
  192.0823 C11H11FNO+ 1 192.0819 1.74
  201.1013 C12H13N2O+ 1 201.1022 -4.49
  204.0698 C11H9FN2O+ 1 204.0693 2
  205.0777 C11H10FN2O+ 1 205.0772 2.38
  206.0853 C11H11FN2O+ 1 206.085 1.27
  207.0934 C11H12FN2O+ 1 207.0928 2.75
  215.0989 C13H12FN2+ 1 215.0979 4.61
  219.0933 C12H12FN2O+ 1 219.0928 2.37
  220.1007 C12H13FN2O+ 1 220.1006 0.08
  227.106 C10H14FN3O2+ 3 227.1065 -2.09
  228.1137 C10H15FN3O2+ 3 228.1143 -2.48
  233.109 C13H14FN2O+ 1 233.1085 2.27
  247.1124 C13H14FN3O+ 2 247.1115 3.37
  248.1192 C13H15FN3O+ 2 248.1194 -0.69
  256.145 C15H18N3O+ 2 256.1444 2.04
  259.0889 C14H12FN2O2+ 1 259.0877 4.61
  259.1245 C15H16FN2O+ 1 259.1241 1.64
  274.1357 C15H17FN3O+ 1 274.135 2.37
  276.1513 C15H19FN3O+ 1 276.1507 2.15
  302.1305 C16H17FN3O2+ 1 302.1299 1.78
  320.1409 C16H19FN3O3+ 1 320.1405 1.29
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  58.0651 3293.4 6
  70.0652 9753.6 20
  192.0823 2207.8 4
  201.1013 1254.6 2
  204.0698 5853.1 12
  205.0777 10720.5 22
  206.0853 4924.1 10
  207.0934 8499 17
  215.0989 3055.1 6
  219.0933 48617 101
  220.1007 3225.4 6
  227.106 9261.5 19
  228.1137 7951.7 16
  233.109 337597.7 705
  247.1124 2088 4
  248.1192 1272 2
  256.145 85005.7 177
  259.0889 1698.7 3
  259.1245 3059.2 6
  274.1357 17783.4 37
  276.1513 478010.6 999
  302.1305 93138.9 194
  320.1409 111236.6 232
//