ACCESSION: MSBNK-Eawag-EQ328504
RECORD_TITLE: Methsuximide; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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 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$SPLASH: splash10-014l-9800000000-5df2aae06682d9488eef
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0023 C3HO+ 1 53.0022 2.24
  53.9975 C2NO+ 1 53.9974 0.55
  56.0496 C3H6N+ 1 56.0495 1.68
  58.0288 C2H4NO+ 1 58.0287 1.03
  67.9893 C3O2+ 1 67.9893 -0.3
  69.0335 C4H5O+ 1 69.0335 -0.02
  77.0385 C6H5+ 1 77.0386 -1.38
  79.0542 C6H7+ 1 79.0542 0.04
  80.0495 C5H6N+ 1 80.0495 0.3
  90.0464 C7H6+ 1 90.0464 -0.35
  91.0542 C7H7+ 1 91.0542 -0.07
  95.0492 C6H7O+ 1 95.0491 0.51
  98.06 C5H8NO+ 1 98.06 -0.61
  103.0543 C8H7+ 1 103.0542 0.52
  105.0334 C7H5O+ 1 105.0335 -0.58
  105.0448 C6H5N2+ 1 105.0447 0.43
  105.0699 C8H9+ 1 105.0699 0.32
  107.0491 C7H7O+ 1 107.0491 -0.39
  115.0542 C9H7+ 1 115.0542 -0.23
  117.0699 C9H9+ 1 117.0699 0.03
  119.0855 C9H11+ 1 119.0855 0.11
  120.0806 C8H10N+ 1 120.0808 -1.13
  121.0648 C8H9O+ 1 121.0648 -0.09
  126.055 C6H8NO2+ 1 126.055 0.12
  128.0619 C10H8+ 1 128.0621 -1.34
  129.0699 C10H9+ 1 129.0699 0.49
  134.0964 C9H12N+ 1 134.0964 0.03
  143.0731 C10H9N+ 1 143.073 1.04
  144.0808 C10H10N+ 1 144.0808 0.24
  145.0649 C10H9O+ 1 145.0648 0.47
  147.0681 C9H9NO+ 1 147.0679 1.66
  147.0805 C10H11O+ 1 147.0804 0.4
  148.1121 C10H14N+ 1 148.1121 0.43
  155.0602 C10H7N2+ 1 155.0604 -0.93
  158.0965 C11H12N+ 1 158.0964 0.6
  160.0753 C10H10NO+ 1 160.0757 -2.44
  160.1125 C11H14N+ 1 160.1121 2.65
  162.0914 C10H12NO+ 1 162.0913 0.12
  171.0677 C11H9NO+ 1 171.0679 -0.67
  173.06 C11H9O2+ 1 173.0597 1.93
  176.1071 C11H14NO+ 1 176.107 0.74
  186.0914 C12H12NO+ 1 186.0913 0.37
  189.0786 C11H11NO2+ 1 189.0784 0.85
  204.102 C12H14NO2+ 1 204.1019 0.56
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  53.0023 452919 6
  53.9975 157066.7 2
  56.0496 390160.4 5
  58.0288 40965164 546
  67.9893 137479.4 1
  69.0335 31929194 425
  77.0385 561201.2 7
  79.0542 23347508 311
  80.0495 146463.1 1
  90.0464 116350.8 1
  91.0542 57206512 762
  95.0492 956510.5 12
  98.06 1378896.8 18
  103.0543 1234425 16
  105.0334 592981.2 7
  105.0448 395803 5
  105.0699 174184.6 2
  107.0491 223551 2
  115.0542 1107336 14
  117.0699 6373598.5 84
  119.0855 74920432 999
  120.0806 166680.1 2
  121.0648 5025574.5 67
  126.055 12476993 166
  128.0619 214124.2 2
  129.0699 3633789.8 48
  134.0964 6967244 92
  143.0731 1234220.1 16
  144.0808 635917 8
  145.0649 16954386 226
  147.0681 404285.8 5
  147.0805 1660045.8 22
  148.1121 112721.1 1
  155.0602 175896.3 2
  158.0965 4552785 60
  160.0753 105887.7 1
  160.1125 357062.5 4
  162.0914 1279360.9 17
  171.0677 904711.5 12
  173.06 421552.9 5
  176.1071 177525 2
  186.0914 2172846.5 28
  189.0786 208235.3 2
  204.102 3107510.8 41
//