ACCESSION: MSBNK-Eawag-EQ312704
RECORD_TITLE: Metaxalone; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-0a4i-8900000000-54c62bf2b5c1b70898bb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.018 C3H3O+ 1 55.0178 2.34
  55.0544 C4H7+ 1 55.0542 2.79
  56.0496 C3H6N+ 1 56.0495 1.86
  74.0237 C2H4NO2+ 1 74.0237 0.34
  79.0542 C6H7+ 1 79.0542 0.17
  91.0542 C7H7+ 1 91.0542 -0.29
  93.0699 C7H9+ 1 93.0699 -0.18
  100.0396 C4H6NO2+ 1 100.0393 2.95
  105.07 C8H9+ 1 105.0699 1.65
  107.0855 C8H11+ 1 107.0855 0.12
  119.0854 C9H11+ 1 119.0855 -1.06
  123.0804 C8H11O+ 1 123.0804 -0.17
  128.0617 C10H8+ 1 128.0621 -2.36
  131.0855 C10H11+ 1 131.0855 -0.13
  133.1013 C10H13+ 1 133.1012 0.85
  135.0806 C9H11O+ 1 135.0804 1.1
  143.0856 C11H11+ 1 143.0855 0.51
  146.0728 C10H10O+ 1 146.0726 1.6
  161.0964 C11H13O+ 1 161.0961 1.6
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  55.018 1033452.3 244
  55.0544 121166.5 28
  56.0496 4227034.8 999
  74.0237 963137.5 227
  79.0542 589964.6 139
  91.0542 634113.5 149
  93.0699 122122.7 28
  100.0396 103028.4 24
  105.07 2071111.3 489
  107.0855 152218.5 35
  119.0854 431071.8 101
  123.0804 820110.6 193
  128.0617 158935.7 37
  131.0855 393031.8 92
  133.1013 1488121.4 351
  135.0806 715476.4 169
  143.0856 354894.8 83
  146.0728 1165846.6 275
  161.0964 657799.6 155
//