ACCESSION: MSBNK-BAFG-CSL2311107943
RECORD_TITLE: Lomefloxacin; LC-ESI-QTOF; MS2; 80 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Lomefloxacin
CH$COMPOUND_CLASS: Pharmaceutical; Antimicrobial
CH$FORMULA: C₁₇H₁₉F₂N₃O₃
CH$EXACT_MASS: 351.1394
CH$SMILES: CCn1cc(c(=O)c2c1c(c(c(c2)F)N3CCNC(C3)C)F)C(=O)O
CH$IUPAC: InChI=1S/C17H19F2N3O3/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25)
CH$LINK: CAS 98079-62-0
CH$LINK: INCHIKEY ZEKZLJVOYLTDKK-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.44 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 352.1467
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-00r2-0910000000-a68eb9a4808efb09127c
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  107.0307 0.6 108
  112.0123 0.4 72
  120.0429 0.5 90
  125.0189 0.9 163
  126.0305 0.8 145
  127.0398 0.9 163
  128.0516 0.4 72
  132.0244 0.6 108
  134.0403 1 181
  139.0229 2.3 417
  140.0326 0.9 163
  146.0386 1.4 254
  147.048 1.8 326
  148.0332 0.6 108
  148.0569 1.3 236
  150.0145 0.6 108
  151.0239 1.2 217
  152.0302 2 363
  153.0391 1.4 254
  154.0374 0.4 72
  155.0601 0.8 145
  158.0439 0.4 72
  160.0544 0.9 163
  161.0566 0.9 163
  165.0351 1.1 199
  166.0429 5.5 999
  167.0417 0.6 108
  168.075 0.5 90
  169.0318 0.6 108
  172.0554 0.4 72
  173.0525 1.7 308
  174.0594 2.4 435
  175.0693 0.4 72
  176.0508 1.4 254
  178.0331 1 181
  179.0416 1.5 272
  179.0567 0.4 72
  180.0253 0.7 127
  180.0463 0.5 90
  180.0615 0.6 108
  181.031 1.1 199
  186.0584 0.9 163
  187.0666 1.1 199
  192.0237 0.7 127
  192.0526 0.5 90
  193.0265 0.9 163
  193.0584 1.2 217
  194.0634 2 363
  195.0496 3.4 617
  196.042 0.6 108
  202.0527 0.7 127
  203.0604 1.3 236
  205.0206 1.2 217
  206.0275 1.1 199
  208.0593 0.6 108
  209.0571 0.6 108
  215.0638 0.5 90
  221.0529 0.6 108
  233.0122 0.5 90
  249.0502 0.7 127
//