ACCESSION: MSBNK-Eawag-EQ312705
RECORD_TITLE: Metaxalone; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-0a4i-9700000000-82878fa5fbb78b27ef0b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0387 C4H5+ 1 53.0386 2.14
  55.018 C3H3O+ 1 55.0178 2.71
  55.0543 C4H7+ 1 55.0542 1.33
  56.0496 C3H6N+ 1 56.0495 1.86
  67.0543 C5H7+ 1 67.0542 0.65
  74.0236 C2H4NO2+ 1 74.0237 -0.47
  79.0543 C6H7+ 1 79.0542 1.05
  91.0543 C7H7+ 1 91.0542 1.03
  93.07 C7H9+ 1 93.0699 1.86
  95.0491 C6H7O+ 1 95.0491 -0.43
  103.0542 C8H7+ 1 103.0542 -0.26
  105.07 C8H9+ 1 105.0699 0.79
  115.0545 C9H7+ 1 115.0542 2.2
  117.07 C9H9+ 1 117.0699 0.88
  119.0856 C9H11+ 1 119.0855 0.7
  123.0804 C8H11O+ 1 123.0804 -0.26
  131.0494 C9H7O+ 1 131.0491 2.13
  131.0857 C10H11+ 1 131.0855 1.47
  133.1013 C10H13+ 1 133.1012 0.85
  135.0803 C9H11O+ 1 135.0804 -0.82
  146.0727 C10H10O+ 1 146.0726 0.3
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  53.0387 191370.3 60
  55.018 755221.8 237
  55.0543 219797.7 69
  56.0496 3174445.4 999
  67.0543 120751.5 38
  74.0236 220061.4 69
  79.0543 1486810.4 467
  91.0543 810559.8 255
  93.07 137289 43
  95.0491 422913.1 133
  103.0542 427171 134
  105.07 2638866.1 830
  115.0545 166968.8 52
  117.07 148242 46
  119.0856 373749.9 117
  123.0804 228072.9 71
  131.0494 143830 45
  131.0857 562475 177
  133.1013 629477.1 198
  135.0803 347274.4 109
  146.0727 682117.7 214
//