ACCESSION: MSBNK-BAFG-CSL2311107934
RECORD_TITLE: Lomefloxacin; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-00r2-0930000000-1b60c4b1ab7cc1856542
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  107.0284 0.8 173
  125.0182 0.6 130
  126.0313 0.9 195
  127.0432 0.5 108
  133.0307 0.5 108
  134.0396 1.1 238
  138.0273 0.6 130
  139.0216 1 217
  140.0322 0.8 173
  146.0369 0.9 195
  147.0475 2 434
  148.0534 0.8 173
  152.0296 1.4 304
  153.0373 1.4 304
  154.0426 0.5 108
  160.044 0.7 152
  161.0503 0.8 173
  162.0314 0.7 152
  162.0679 0.5 108
  165.0395 1 217
  166.0311 2.1 456
  166.0441 3.9 846
  167.0388 0.9 195
  169.0287 1 217
  169.0712 0.6 130
  172.0522 0.9 195
  173.049 2.5 542
  174.0361 0.4 86
  174.0565 3 651
  175.0396 0.5 108
  175.065 0.6 130
  176.0486 1.4 304
  178.0312 1.3 282
  179.0394 1.6 347
  180.024 0.8 173
  180.0597 0.4 86
  181.0333 1.7 369
  181.0552 0.6 130
  181.0727 0.8 173
  182.0404 0.5 108
  185.0538 0.4 86
  186.0608 0.7 152
  187.0634 1.4 304
  188.0678 1 217
  192.0476 0.5 108
  193.0245 0.8 173
  193.0577 1.8 390
  194.0428 0.9 195
  194.0651 4.3 933
  195.0478 4.6 999
  196.0452 1 217
  202.0532 2.2 477
  203.0593 2.2 477
  205.0177 1.2 260
  205.0576 1 217
  206.0251 0.5 108
  207.0776 0.4 86
  208.0438 0.7 152
  208.0801 1 217
  209.0515 1 217
  215.0624 1.7 369
  217.0771 0.5 108
  219.0371 0.7 152
  221.0504 1 217
  223.0738 0.4 86
  229.0715 0.5 108
  233.018 0.6 130
  235.0333 0.7 152
  235.069 0.7 152
  237.0843 1.9 412
  244.05 0.5 108
  249.0458 2.3 499
//