ACCESSION: MSBNK-Eawag-EQ312701
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 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 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$SPLASH: splash10-08fr-4900000000-222616eabf1bcdd48049
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0496 C3H6N+ 1 56.0495 1.86
  74.0237 C2H4NO2+ 1 74.0237 0.88
  100.0393 C4H6NO2+ 1 100.0393 0.15
  105.0698 C8H9+ 1 105.0699 -0.83
  119.0855 C9H11+ 1 119.0855 -0.39
  123.0804 C8H11O+ 1 123.0804 -0.01
  133.1012 C10H13+ 1 133.1012 0.02
  135.0806 C9H11O+ 1 135.0804 0.88
  146.0729 C10H10O+ 1 146.0726 1.67
  149.0961 C10H13O+ 1 149.0961 -0.08
  161.0962 C11H13O+ 1 161.0961 0.61
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  56.0496 4571426.2 744
  74.0237 1082790.2 176
  100.0393 589108.9 95
  105.0698 89201.9 14
  119.0855 158107.7 25
  123.0804 697597.1 113
  133.1012 444968.5 72
  135.0806 1950743.9 317
  146.0729 117237.2 19
  149.0961 225634.3 36
  161.0962 6133558.3 999
//