ACCESSION: MSBNK-Eawag-EQ312751
RECORD_TITLE: Metaxalone; LC-ESI-QFT; MS2; CE: 15; 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 3127

CH$NAME: Metaxalone
CH$NAME: Methaxalonum
CH$NAME: 5-[(3,5-dimethylphenoxy)methyl]-1,3-oxazolidin-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₅NO₃
CH$EXACT_MASS: 221.10519
CH$SMILES: CC1=CC(OCC2CNC(=O)O2)=CC(C)=C1
CH$IUPAC: InChI=1S/C12H15NO3/c1-8-3-9(2)5-10(4-8)15-7-11-6-13-12(14)16-11/h3-5,11H,6-7H2,1-2H3,(H,13,14)
CH$LINK: CAS 1665-48-1
CH$LINK: KEGG C07934
CH$LINK: PUBCHEM CID:15459
CH$LINK: INCHIKEY IMWZZHHPURKASS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 14709
CH$LINK: COMPTOX DTXSID3023269

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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 7.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 218.0311
MS$FOCUSED_ION: PRECURSOR_M/Z 220.0979
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$SPLASH: splash10-00di-0490000000-964e6b5348bafc1182d9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  130.0172 C7H2N2O- 1 130.0173 -0.55
  131.0136 C8H3O2- 1 131.0139 -2.24
  144.033 C8H4N2O- 1 144.0329 0.89
  145.0294 C9H5O2- 1 145.0295 -0.71
  176.0225 C8H4N2O3- 1 176.0227 -1.31
  220.0361 C9H6N3O4- 1 220.0364 -1.36
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  130.0172 30010 330
  131.0136 11970.8 131
  144.033 780.4 8
  145.0294 572.6 6
  176.0225 2425.6 26
  220.0361 90769.6 999
//