ACCESSION: MSBNK-Eawag-EQ307302
RECORD_TITLE: Ofloxacin; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3073

CH$NAME: Ofloxacin
CH$NAME: DL-8280
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₂₀FN₃O₄
CH$EXACT_MASS: 361.14378
CH$SMILES: Fc4cc1c2N(/C=C(\C1=O)C(=O)O)C(COc2c4N3CCN(C)CC3)C
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$LINK: CHEBI 7731
CH$LINK: KEGG C07321
CH$LINK: PUBCHEM CID:3288597
CH$LINK: INCHIKEY GSDSWSVVBLHKDQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4422
CH$LINK: COMPTOX DTXSID3041085

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 362.151
MS$FOCUSED_ION: PRECURSOR_M/Z 362.1511
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-02t9-0019000000-a2e5b08b64a9acd1d2f8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0651 C3H8N+ 1 58.0651 -0.27
  70.065 C4H8N+ 1 70.0651 -2.22
  72.0807 C4H10N+ 1 72.0808 -0.5
  84.0807 C5H10N+ 1 84.0808 -0.31
  219.0566 C11H8FN2O2+ 1 219.0564 0.58
  221.072 C11H10FN2O2+ 2 221.0721 -0.33
  233.0724 C12H10FN2O2+ 1 233.0721 1.36
  241.0972 C14H13N2O2+ 2 241.0972 0.15
  247.0876 C13H12FN2O2+ 2 247.0877 -0.45
  261.1033 C14H14FN2O2+ 2 261.1034 -0.12
  270.1235 C15H16N3O2+ 1 270.1237 -0.79
  273.1039 C15H14FN2O2+ 1 273.1034 1.82
  275.1187 C15H16FN2O2+ 2 275.119 -1.03
  298.1551 C17H20N3O2+ 2 298.155 0.32
  316.1458 C17H19FN3O2+ 1 316.1456 0.82
  318.1611 C17H21FN3O2+ 1 318.1612 -0.44
  344.14 C18H19FN3O3+ 1 344.1405 -1.53
  362.1509 C18H21FN3O4+ 1 362.1511 -0.44
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  58.0651 1303941.4 9
  70.065 794724.3 5
  72.0807 276832.4 2
  84.0807 777309.8 5
  219.0566 252320.7 1
  221.072 322002.1 2
  233.0724 644550.8 4
  241.0972 234434.3 1
  247.0876 859507.4 6
  261.1033 36823433.4 270
  270.1235 570468.3 4
  273.1039 194941 1
  275.1187 184129.4 1
  298.1551 1166192.4 8
  316.1458 4882714.6 35
  318.1611 135799727.1 999
  344.14 1508994.9 11
  362.1509 49324100.7 362
//