ACCESSION: MSBNK-Eawag-EQ328505
RECORD_TITLE: Methsuximide; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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 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$SPLASH: splash10-05mo-9400000000-6de622fc3efce00a0b34
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0023 C3HO+ 1 53.0022 2.81
  53.9976 C2NO+ 1 53.9974 2.78
  56.0496 C3H6N+ 1 56.0495 1.33
  58.0288 C2H4NO+ 1 58.0287 1.2
  65.0386 C5H5+ 1 65.0386 -0.25
  67.0179 C4H3O+ 1 67.0178 1.33
  69.0335 C4H5O+ 1 69.0335 0.13
  77.0386 C6H5+ 1 77.0386 0.17
  79.0543 C6H7+ 1 79.0542 0.42
  80.0495 C5H6N+ 1 80.0495 -0.2
  85.0285 C4H5O2+ 1 85.0284 1.34
  91.0542 C7H7+ 1 91.0542 0.15
  95.0492 C6H7O+ 1 95.0491 0.2
  97.0286 C5H5O2+ 1 97.0284 2.21
  98.0601 C5H8NO+ 1 98.06 0.71
  103.0543 C8H7+ 1 103.0542 0.61
  105.0336 C7H5O+ 1 105.0335 0.56
  105.0447 C6H5N2+ 1 105.0447 0.24
  105.0698 C8H9+ 1 105.0699 -0.35
  107.0493 C7H7O+ 1 107.0491 1.76
  115.0542 C9H7+ 1 115.0542 -0.06
  117.0699 C9H9+ 1 117.0699 0.11
  118.0653 C8H8N+ 1 118.0651 1.22
  119.0856 C9H11+ 1 119.0855 0.28
  120.0806 C8H10N+ 1 120.0808 -1.21
  121.0648 C8H9O+ 1 121.0648 -0.01
  126.055 C6H8NO2+ 1 126.055 0.12
  127.0542 C10H7+ 1 127.0542 -0.13
  128.0621 C10H8+ 1 128.0621 0.06
  129.0699 C10H9+ 1 129.0699 -0.05
  131.0494 C9H7O+ 1 131.0491 1.59
  134.0965 C9H12N+ 1 134.0964 0.26
  143.0733 C10H9N+ 1 143.073 2.37
  144.081 C10H10N+ 1 144.0808 1.83
  145.0649 C10H9O+ 1 145.0648 0.47
  145.0888 C10H11N+ 1 145.0886 1.17
  147.0678 C9H9NO+ 1 147.0679 -0.65
  147.0803 C10H11O+ 1 147.0804 -0.96
  155.0606 C10H7N2+ 1 155.0604 1.32
  157.0889 C11H11N+ 1 157.0886 1.59
  158.0966 C11H12N+ 1 158.0964 0.79
  160.0756 C10H10NO+ 1 160.0757 -0.25
  162.0914 C10H12NO+ 1 162.0913 0.61
  171.0679 C11H9NO+ 1 171.0679 0.14
  175.0633 C10H9NO2+ 1 175.0628 2.86
  186.0916 C12H12NO+ 1 186.0913 1.13
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  53.0023 642117.1 8
  53.9976 114640.9 1
  56.0496 1177502 16
  58.0288 39929656 558
  65.0386 680237.8 9
  67.0179 160135.2 2
  69.0335 15995962 223
  77.0386 751579.6 10
  79.0543 16117741 225
  80.0495 525362.8 7
  85.0285 115360.4 1
  91.0542 71384128 999
  95.0492 1650515.8 23
  97.0286 107612.4 1
  98.0601 1080527.1 15
  103.0543 2215766.8 31
  105.0336 1898650.4 26
  105.0447 882478.9 12
  105.0698 194331.5 2
  107.0493 377746.8 5
  115.0542 3548533.2 49
  117.0699 7960051.5 111
  118.0653 175161.3 2
  119.0856 24739172 346
  120.0806 348083.6 4
  121.0648 3197344.5 44
  126.055 4200757.5 58
  127.0542 140506 1
  128.0621 1238124.6 17
  129.0699 2671438 37
  131.0494 161785.6 2
  134.0965 7016803 98
  143.0733 1734411.2 24
  144.081 548433.3 7
  145.0649 7832664 109
  145.0888 449150.8 6
  147.0678 733490.1 10
  147.0803 360340.7 5
  155.0606 432485.5 6
  157.0889 143428 2
  158.0966 2868560.2 40
  160.0756 173409.2 2
  162.0914 468696.5 6
  171.0679 804525.9 11
  175.0633 109156.5 1
  186.0916 588079.9 8
//