ACCESSION: MSBNK-Antwerp_Univ-METOX_P101501_FB57
RECORD_TITLE: METHIONINESULFOXIMINE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+
DATE: 2021.12.14
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1015

CH$NAME: METHIONINESULFOXIMINE
CH$NAME: Methionine sulfoximine
CH$NAME: 2-amino-4-(methylsulfonimidoyl)butanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₅H₁₂N₂O₃S
CH$EXACT_MASS: 180.05686
CH$SMILES: CS(=N)(=O)CCC(N)C(O)=O
CH$IUPAC: InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)
CH$LINK: CAS 407-40-9
CH$LINK: PUBCHEM CID:16118
CH$LINK: INCHIKEY SXTAYKAGBXMACB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 15302

AC$INSTRUMENT: Agilent 6530 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-988
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.222 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 121.0508
MS$FOCUSED_ION: PRECURSOR_M/Z 181.0641
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 75826
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 3.4.0

PK$SPLASH: splash10-0a4i-9000000000-4f957809b5e63e050c41
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  44.0497 C2H6N+ 1 44.0495 4.27
  46.0297 CH4NO+ 1 46.0287 19.81
  47.9913 H2NS+ 1 47.9902 22.17
  56.0498 C3H6N+ 1 56.0495 5.29
  62.9903 CH3OS+ 1 62.9899 6.41
  64.0045 C3N2+ 1 64.0056 -16.48
  64.0409 CH6NO2+ 1 64.0393 24.21
  74.0238 C2H4NO2+ 1 74.0237 1.77
  77.0967 C4H13O+ 1 77.0961 7.61
  84.0444 C4H6NO+ 1 84.0444 -0.31
  91.0554 C4H11S+ 1 91.0576 -24.57
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  44.0497 724.3 107
  46.0297 360.4 53
  47.9913 10 1
  56.0498 6715.4 999
  62.9903 990.3 147
  64.0045 96 14
  64.0409 12.1 1
  74.0238 754.4 112
  77.0967 9 1
  84.0444 183 27
  91.0554 55 8
//