ACCESSION: MSBNK-Eawag-EQ323902
RECORD_TITLE: Levofloxacin; 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 3239
CH$NAME: Levofloxacin
CH$NAME: (3S)-9-Fluoro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H20FN3O4
CH$EXACT_MASS: 361.14378
CH$SMILES: C[C@H]1COc2c3n1cc(c(=O)c3cc(c2N4CCN(CC4)C)F)C(=O)O
CH$IUPAC: InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/t10-/m0/s1
CH$LINK: CAS
100986-85-4
CH$LINK: HMDB
HMDB01929
CH$LINK: KEGG
D08120
CH$LINK: PUBCHEM
CID:149096
CH$LINK: INCHIKEY
GSDSWSVVBLHKDQ-JTQLQIEISA-N
CH$LINK: CHEMSPIDER
131410
CH$LINK: COMPTOX
DTXSID0041060
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 4.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 362.1511
MS$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: splash10-02t9-0019000000-265eec70cbb77077fbfa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0651 C3H8N+ 1 58.0651 -0.1
70.065 C4H8N+ 1 70.0651 -1.08
72.0808 C4H10N+ 1 72.0808 0.75
84.0807 C5H10N+ 1 84.0808 -0.43
99.0917 C5H11N2+ 1 99.0917 -0.15
221.0719 C11H10FN2O2+ 2 221.0721 -0.82
233.0718 C12H10FN2O2+ 2 233.0721 -1.25
233.084 C16H11NO+ 2 233.0835 2.25
241.0968 C14H13N2O2+ 1 241.0972 -1.26
247.0877 C13H12FN2O2+ 2 247.0877 -0.01
259.0877 C14H12FN2O2+ 2 259.0877 -0.2
261.1031 C14H14FN2O2+ 2 261.1034 -1.08
270.1235 C15H16N3O2+ 2 270.1237 -0.64
273.1027 C15H14FN2O2+ 2 273.1034 -2.46
298.1549 C17H20N3O2+ 2 298.155 -0.48
316.1458 C17H19FN3O2+ 1 316.1456 0.53
318.1609 C17H21FN3O2+ 1 318.1612 -0.95
344.1399 C18H19FN3O3+ 1 344.1405 -1.88
362.1508 C18H21FN3O4+ 1 362.1511 -0.69
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
58.0651 1664709.8 7
70.065 1064501.5 4
72.0808 432342.9 1
84.0807 1256208.6 5
99.0917 279132.6 1
221.0719 425673.6 1
233.0718 977456.2 4
233.084 262514.8 1
241.0968 390943.2 1
247.0877 1379351.9 6
259.0877 281555.3 1
261.1031 58000161 252
270.1235 902889.9 3
273.1027 471414.8 2
298.1549 1741810.1 7
316.1458 8349177.2 36
318.1609 229652747.5 999
344.1399 699285 3
362.1508 68809459.9 299
//
