ACCESSION: MSBNK-BAFG-CSL2311109045
RECORD_TITLE: Ofloxacin; LC-ESI-QTOF; MS2; 40 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$NAME: Ofloxacin
CH$COMPOUND_CLASS: Antimicrobial; Pharmaceutical
CH$FORMULA: C₁₈H₂₀FN₃O₄
CH$EXACT_MASS: 361.1438
CH$SMILES: CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O
CH$IUPAC: InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)
CH$LINK: CAS 82419-36-1
CH$LINK: INCHIKEY GSDSWSVVBLHKDQ-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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 5.185 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 362.1511
MS$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$SPLASH: splash10-03xu-0095000000-e075058c19bcaee73993
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  58.0732 2.6 16
  70.0707 3.2 20
  72.0861 2.1 13
  178.0296 2.2 13
  179.0373 4.4 27
  188.0498 1.7 10
  192.0414 1.7 10
  193.0421 3.5 22
  194.0552 2.8 17
  199.0536 3.9 24
  202.0619 2.4 15
  205.0419 10.1 63
  205.0746 5.3 33
  217.0426 1.7 10
  218.0549 2.2 13
  219.057 17.6 110
  220.0695 3.1 19
  221.0729 23 144
  227.0707 2 12
  233.0741 10.3 64
  241.0965 5.7 35
  243.0802 2.1 13
  245.0732 3.3 20
  247.0867 11.4 71
  253.1205 5.5 34
  254.0909 2.5 15
  255.1012 2.8 17
  261.1033 158.8 999
  267.0835 2.3 14
  268.072 3.1 19
  268.1089 15.5 97
  268.1473 3.4 21
  270.1211 4.1 25
  273.1042 4.9 30
  275.12 2.1 13
  281.0936 2.9 18
  282.0881 1.7 10
  296.1091 9.6 60
  296.1364 12.1 76
  298.154 2.5 15
  301.0866 19.2 120
  316.1155 16.9 106
  316.1445 8.3 52
  318.1626 46.2 290
  324.1335 12.3 77
  344.1402 98.1 617
  362.1478 2.3 14
//