ACCESSION: MSBNK-Eawag-EQ328501
RECORD_TITLE: Methsuximide; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Otto J, 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 3285

CH$NAME: Methsuximide
CH$NAME: 1,3-dimethyl-3-phenylpyrrolidine-2,5-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₃NO₂
CH$EXACT_MASS: 203.09463
CH$SMILES: CC1(CC(=O)N(C1=O)C)C2=CC=CC=C2
CH$IUPAC: InChI=1S/C12H13NO2/c1-12(9-6-4-3-5-7-9)8-10(14)13(2)11(12)15/h3-7H,8H2,1-2H3
CH$LINK: CAS 77-41-8
CH$LINK: KEGG D00404
CH$LINK: PUBCHEM CID:6476
CH$LINK: INCHIKEY AJXPJJZHWIXJCJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6231
CH$LINK: COMPTOX DTXSID5023293

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 6.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 204.1021
MS$FOCUSED_ION: PRECURSOR_M/Z 204.1019
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE vendor picking in Proteowizard
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$SPLASH: splash10-0udi-0390000000-00d729cf9e85b7d75068
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0287 C2H4NO+ 1 58.0287 -1.21
  69.0334 C4H5O+ 1 69.0335 -0.74
  79.0542 C6H7+ 1 79.0542 0.04
  91.0542 C7H7+ 1 91.0542 -0.51
  119.0855 C9H11+ 1 119.0855 0.11
  121.0647 C8H9O+ 1 121.0648 -0.59
  126.0549 C6H8NO2+ 1 126.055 -0.12
  134.0964 C9H12N+ 1 134.0964 0.11
  145.0649 C10H9O+ 1 145.0648 0.4
  147.0805 C10H11O+ 1 147.0804 0.6
  158.0966 C11H12N+ 1 158.0964 0.98
  162.0912 C10H12NO+ 1 162.0913 -0.74
  163.0755 C10H11O2+ 1 163.0754 0.64
  176.107 C11H14NO+ 1 176.107 0.28
  186.0914 C12H12NO+ 1 186.0913 0.05
  204.102 C12H14NO2+ 1 204.1019 0.46
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  58.0287 4318702.5 12
  69.0334 9902507 27
  79.0542 12346151 34
  91.0542 2093888.5 5
  119.0855 73745232 207
  121.0647 1404406.5 3
  126.0549 19890088 56
  134.0964 1795293.5 5
  145.0649 11342315 31
  147.0805 2236448.8 6
  158.0966 686610.5 1
  162.0912 854911.6 2
  163.0755 683077.1 1
  176.107 8243123.5 23
  186.0914 1263498.8 3
  204.102 354256736 999
//