ACCESSION: MSBNK-Eawag-EQ328506
RECORD_TITLE: Methsuximide; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-052f-9300000000-1e2faae8b516a3fc7ad5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0023 C3HO+ 1 53.0022 2.43
  53.0387 C4H5+ 1 53.0386 1.95
  53.9976 C2NO+ 1 53.9974 2.22
  56.0496 C3H6N+ 1 56.0495 1.68
  58.0288 C2H4NO+ 1 58.0287 1.2
  65.0386 C5H5+ 1 65.0386 0.21
  67.0178 C4H3O+ 1 67.0178 -0.02
  67.9893 C3O2+ 1 67.9893 0.28
  69.0335 C4H5O+ 1 69.0335 0.13
  77.0386 C6H5+ 1 77.0386 -0.22
  79.0543 C6H7+ 1 79.0542 0.42
  80.0495 C5H6N+ 1 80.0495 0.55
  91.0542 C7H7+ 1 91.0542 0.15
  95.0491 C6H7O+ 1 95.0491 0.09
  98.0601 C5H8NO+ 1 98.06 0.91
  103.0543 C8H7+ 1 103.0542 0.61
  104.0621 C8H8+ 1 104.0621 0.46
  105.0335 C7H5O+ 1 105.0335 0.08
  105.0448 C6H5N2+ 1 105.0447 1
  105.0699 C8H9+ 1 105.0699 0.6
  107.0492 C7H7O+ 1 107.0491 0.27
  115.0542 C9H7+ 1 115.0542 0.12
  116.062 C9H8+ 1 116.0621 -0.01
  117.0699 C9H9+ 1 117.0699 0.03
  118.0651 C8H8N+ 1 118.0651 -0.22
  119.0856 C9H11+ 1 119.0855 0.28
  120.0809 C8H10N+ 1 120.0808 0.7
  121.0648 C8H9O+ 1 121.0648 -0.26
  126.055 C6H8NO2+ 1 126.055 0.52
  127.0543 C10H7+ 1 127.0542 0.5
  128.0621 C10H8+ 1 128.0621 0.46
  129.07 C10H9+ 1 129.0699 0.57
  131.0492 C9H7O+ 1 131.0491 0.6
  134.0965 C9H12N+ 1 134.0964 0.33
  142.0655 C10H8N+ 1 142.0651 2.49
  143.0731 C10H9N+ 1 143.073 1.18
  144.0808 C10H10N+ 1 144.0808 0.52
  145.0649 C10H9O+ 1 145.0648 0.4
  145.0888 C10H11N+ 1 145.0886 1.51
  146.0599 C9H8NO+ 1 146.06 -0.89
  147.0678 C9H9NO+ 1 147.0679 -0.44
  155.0605 C10H7N2+ 1 155.0604 0.68
  157.0887 C11H11N+ 1 157.0886 0.5
  158.0965 C11H12N+ 1 158.0964 0.6
  160.0759 C10H10NO+ 1 160.0757 1.31
  171.0684 C11H9NO+ 1 171.0679 3.13
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  53.0023 911638.4 12
  53.0387 171473.3 2
  53.9976 387322.9 5
  56.0496 2819345 38
  58.0288 40832776 558
  65.0386 1548277.4 21
  67.0178 79148.1 1
  67.9893 127804 1
  69.0335 6807061 93
  77.0386 1025736.9 14
  79.0543 11871027 162
  80.0495 659990.3 9
  91.0542 73083408 999
  95.0491 3075983.5 42
  98.0601 348621.3 4
  103.0543 3685343.2 50
  104.0621 176002 2
  105.0335 1827811.5 24
  105.0448 1453007.6 19
  105.0699 199646.5 2
  107.0492 178985.9 2
  115.0542 7065872 96
  116.062 502450.2 6
  117.0699 6638384 90
  118.0651 557478.1 7
  119.0856 5867408 80
  120.0809 121671.9 1
  121.0648 931655.9 12
  126.055 948619.9 12
  127.0543 178296 2
  128.0621 1489619.2 20
  129.07 1447404.5 19
  131.0492 489926.1 6
  134.0965 4736235 64
  142.0655 210891.2 2
  143.0731 2496963.2 34
  144.0808 977077.5 13
  145.0649 2951168.5 40
  145.0888 380013.5 5
  146.0599 125877.1 1
  147.0678 634884.9 8
  155.0605 580501.1 7
  157.0887 147704.3 2
  158.0965 1536493.8 21
  160.0759 437653.4 5
  171.0684 102896.1 1
//