ACCESSION: MSBNK-Eawag-EQ312702
RECORD_TITLE: Metaxalone; 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 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 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 8.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 222.1126
MS$FOCUSED_ION: PRECURSOR_M/Z 222.1125
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$SPLASH: splash10-08fr-6900000000-06981ad91bcbeda7d385
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0179 C3H3O+ 1 55.0178 1.43
  56.0496 C3H6N+ 1 56.0495 1.86
  74.0237 C2H4NO2+ 1 74.0237 0.21
  100.0392 C4H6NO2+ 1 100.0393 -1.15
  119.0854 C9H11+ 1 119.0855 -1.15
  123.0805 C8H11O+ 1 123.0804 0.39
  133.1013 C10H13+ 1 133.1012 0.85
  135.0805 C9H11O+ 1 135.0804 0.66
  143.0857 C11H11+ 1 143.0855 1
  146.0729 C10H10O+ 1 146.0726 2.28
  149.0964 C10H13O+ 1 149.0961 1.87
  161.0962 C11H13O+ 1 161.0961 0.92
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  55.0179 451676.6 79
  56.0496 5498958.1 968
  74.0237 1418095.8 249
  100.0392 507640.7 89
  119.0854 392520.4 69
  123.0805 734569.1 129
  133.1013 827159.4 145
  135.0805 1590955.4 280
  143.0857 130627.7 23
  146.0729 214978.3 37
  149.0964 385345.4 67
  161.0962 5672049 999
//