ACCESSION: MSBNK-Eawag-EQ328502
RECORD_TITLE: Methsuximide; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-0udi-1690000000-0a263ad37a0831b81fb3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0287 C2H4NO+ 1 58.0287 -0.18
  69.0335 C4H5O+ 1 69.0335 -0.45
  79.0542 C6H7+ 1 79.0542 -0.08
  91.0542 C7H7+ 1 91.0542 -0.84
  117.0697 C9H9+ 1 117.0699 -1.34
  119.0855 C9H11+ 1 119.0855 -0.06
  121.0648 C8H9O+ 1 121.0648 -0.09
  126.0549 C6H8NO2+ 1 126.055 -0.12
  129.0698 C10H9+ 1 129.0699 -0.59
  134.0964 C9H12N+ 1 134.0964 -0.42
  145.0649 C10H9O+ 1 145.0648 0.4
  147.0805 C10H11O+ 1 147.0804 0.06
  158.0964 C11H12N+ 1 158.0964 -0.04
  162.0913 C10H12NO+ 1 162.0913 -0.43
  163.0753 C10H11O2+ 1 163.0754 -0.1
  173.0598 C11H9O2+ 1 173.0597 0.72
  176.1071 C11H14NO+ 1 176.107 0.39
  186.0913 C12H12NO+ 1 186.0913 -0.06
  204.102 C12H14NO2+ 1 204.1019 0.46
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  58.0287 6715648 29
  69.0335 16761593 73
  79.0542 17615406 77
  91.0542 3373670.2 14
  117.0697 520901.2 2
  119.0855 104677032 460
  121.0648 2518458.8 11
  126.0549 27300616 120
  129.0698 634553.6 2
  134.0964 1908487.8 8
  145.0649 18776786 82
  147.0805 4396282.5 19
  158.0964 1545175.9 6
  162.0913 798723.8 3
  163.0753 631365.1 2
  173.0598 667727.3 2
  176.1071 7037252 30
  186.0913 2515041.5 11
  204.102 226937472 999
//