ACCESSION: MSBNK-BAFG-CSL2311109050
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$SPLASH: splash10-03xu-0196000000-8fed13edb739f61aa5ae
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  58.0718 1.6 20
  70.0712 2.5 32
  72.0871 1.7 22
  122.042 1 12
  150.0332 1.4 18
  158.0214 1.1 14
  176.0512 0.8 10
  178.0288 2.6 33
  179.0366 5.9 76
  180.048 0.9 11
  185.0727 0.9 11
  191.0625 0.9 11
  192.0436 1.7 22
  193.0418 2.8 36
  194.0531 3.7 48
  195.0498 1 12
  199.0502 2.7 35
  200.0572 1.3 16
  201.0678 1 12
  202.0666 0.9 11
  203.0338 1.1 14
  203.062 1.3 16
  204.0445 1.9 24
  204.0687 0.8 10
  205.0379 9.6 124
  205.0751 4 51
  206.0499 1 12
  207.0567 0.9 11
  217.0386 1.3 16
  218.0528 1.7 22
  219.057 11 142
  220.0659 2.2 28
  221.0719 15 194
  225.0913 1.2 15
  226.0681 0.9 11
  226.0977 1.5 19
  227.0696 1.1 14
  231.022 1.1 14
  231.0528 1.4 18
  232.0772 0.8 10
  233.0723 3.9 50
  234.0865 1 12
  235.0857 1.2 15
  241.0928 1.8 23
  245.071 2.1 27
  246.0744 0.9 11
  247.0857 5.9 76
  252.0766 1 12
  253.119 4.4 57
  254.0956 1.4 18
  255.1066 1.4 18
  258.0666 1 12
  261.1027 77 999
  267.074 1.3 16
  268.0728 1.5 19
  268.1089 8.2 106
  268.1462 1.6 20
  270.1209 2.3 29
  273.0995 2.9 37
  275.1142 1 12
  280.0708 0.8 10
  281.0869 1 12
  286.0584 1.2 15
  296.1085 3.9 50
  296.1338 4.6 59
  298.1478 1.4 18
  301.0874 8 103
  301.1206 1.3 16
  316.1078 4.9 63
  316.1441 8.5 110
  318.1599 47.2 612
  324.131 3 38
  344.1389 55.3 717
  362.1494 20.2 262
//