ACCESSION: MSBNK-Eawag-EQ312703
RECORD_TITLE: Metaxalone; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-0a4i-6900000000-77e22c24cb4c6bbc81a1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0179 C3H3O+ 1 55.0178 1.98
  56.0496 C3H6N+ 1 56.0495 1.86
  74.0237 C2H4NO2+ 1 74.0237 1.02
  79.0542 C6H7+ 1 79.0542 -0.08
  91.0542 C7H7+ 1 91.0542 -0.62
  105.0699 C8H9+ 1 105.0699 0.32
  107.0857 C8H11+ 1 107.0855 1.24
  119.0855 C9H11+ 1 119.0855 0.03
  123.0805 C8H11O+ 1 123.0804 0.48
  131.0858 C10H11+ 1 131.0855 2.39
  133.1013 C10H13+ 1 133.1012 0.85
  135.0805 C9H11O+ 1 135.0804 0.58
  143.0855 C11H11+ 1 143.0855 0.09
  146.0727 C10H10O+ 1 146.0726 0.85
  161.0962 C11H13O+ 1 161.0961 0.8
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  55.0179 1017780.9 209
  56.0496 4861996.2 999
  74.0237 1297858.3 266
  79.0542 373819 76
  91.0542 528419.9 108
  105.0699 1612845.1 331
  107.0857 104689.6 21
  119.0855 519506.5 106
  123.0805 1225740.3 251
  131.0858 310922.8 63
  133.1013 1810514.9 372
  135.0805 1224053.1 251
  143.0855 418343.7 85
  146.0727 1110282.3 228
  161.0962 2425391.9 498
//