ACCESSION: MSBNK-Eawag-EQ329101
RECORD_TITLE: Linezolid; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Otto J, 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 3291

CH$NAME: Linezolid
CH$NAME: N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₂₀FN₃O₄
CH$EXACT_MASS: 337.14378
CH$SMILES: CC(=O)NC[C@H]1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F
CH$IUPAC: InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1
CH$LINK: CAS 165800-03-3
CH$LINK: KEGG D00947
CH$LINK: PUBCHEM CID:441401
CH$LINK: INCHIKEY TYZROVQLWOKYKF-ZDUSSCGKSA-N
CH$LINK: CHEMSPIDER 390139
CH$LINK: COMPTOX DTXSID5046489

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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 5.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 338.1509
MS$FOCUSED_ION: PRECURSOR_M/Z 338.1511
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE vendor picking in Proteowizard
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$SPLASH: splash10-000i-0009000000-05a0d0b23e80851df1d5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  195.0927 C10H12FN2O+ 1 195.0928 -0.5
  235.124 C13H16FN2O+ 2 235.1241 -0.37
  294.1607 C15H21FN3O2+ 1 294.1612 -1.81
  296.1404 C14H19FN3O3+ 2 296.1405 -0.22
  338.1508 C16H21FN3O4+ 1 338.1511 -0.89
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  195.0927 2804589.8 3
  235.124 5086909 6
  294.1607 4521648 5
  296.1404 30481912 36
  338.1508 838805568 999
//