ACCESSION: MSBNK-Athens_Univ-AU103203
RECORD_TITLE: Norfloxacin; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1032

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$EXACT_MASS: 319.1332197
CH$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 68077-27-0
CH$LINK: CHEBI 100246
CH$LINK: KEGG C06687
CH$LINK: PUBCHEM CID:4539
CH$LINK: INCHIKEY OGJPXUAPXNRGGI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4380
CH$LINK: COMPTOX DTXSID7037680

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.304 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 362.1514
MS$FOCUSED_ION: PRECURSOR_M/Z 320.1405
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-00di-0019000000-00663194355e9f71645b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  203.0604 C14H7N2+ 3 203.0604 0.31
  204.0675 C14H8N2+ 3 204.0682 -3.2
  205.0769 C11H10FN2O+ 3 205.0772 -1.13
  207.0919 C14H11N2+ 3 207.0917 0.97
  219.092 C15H11N2+ 3 219.0917 1.4
  231.0564 C12H8FN2O2+ 2 231.0564 -0.02
  233.1078 C16H13N2+ 3 233.1073 2.02
  234.1116 C15[13]CH13N2+ 1 234.1112 1.51
  256.1452 C12H19FN3O2+ 2 256.1456 -1.68
  272.101 C14H14N3O3+ 2 272.103 -7.18
  274.1007 C16H15FO3+ 2 274.1 2.66
  274.1333 C15H17FN3O+ 2 274.135 -6.26
  276.1504 C15H19FN3O+ 1 276.1507 -1.07
  277.1551 C14[13]CH19FN3O+ 1 277.1546 1.99
  282.1235 C16H16N3O2+ 2 282.1237 -0.69
  292.1082 C14H15FN3O3+ 1 292.1092 -3.31
  300.1344 C16H18N3O3+ 1 300.1343 0.31
  301.1371 C15[13]CH18N3O3+ 1 301.1382 -3.51
  302.1302 C16H17FN3O2+ 1 302.1299 1.03
  303.1325 C15[13]CH17FN3O2+ 1 303.1338 -4.43
  320.1406 C16H19FN3O3+ 1 320.1405 0.35
  321.1437 C15[13]CH19FN3O3+ 1 321.1444 -2.11
  322.1447 C14[13]C2H19FN3O3+ 1 322.1478 -9.45
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  203.0604 1228 6
  204.0675 1152 6
  205.0769 2384 12
  207.0919 1332 7
  219.092 2692 14
  231.0564 4964 26
  233.1078 14740 77
  234.1116 2636 13
  256.1452 3044 16
  272.101 1300 6
  274.1007 1072 5
  274.1333 964 5
  276.1504 6712 35
  277.1551 1496 7
  282.1235 3176 16
  292.1082 1072 5
  300.1344 10156 53
  301.1371 1832 9
  302.1302 40640 214
  303.1325 7192 37
  320.1406 189592 999
  321.1437 32408 170
  322.1447 3656 19
//