ACCESSION: MSBNK-Antwerp_Univ-METOX_P101501_F638
RECORD_TITLE: METHIONINESULFOXIMINE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+
DATE: 2021.12.13
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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-1000
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.215 min
AC$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 591123
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$SPLASH: splash10-0zgi-9800000000-30174495896cb92aece9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  44.0505 C2H6N+ 1 44.0495 24.03
  46.0277 CH4NO+ 1 46.0287 -23.31
  54.033 C3H4N+ 1 54.0338 -15.37
  56.0496 C3H6N+ 1 56.0495 2.23
  62.9895 CH3OS+ 1 62.9899 -6.17
  72.0429 C3H6NO+ 1 72.0444 -21.33
  77.0061 C2H5OS+ 1 77.0056 6.54
  80.0159 CH6NOS+ 1 80.0165 -6.87
  84.0436 C4H6NO+ 1 84.0444 -9.37
  85.0275 C4H5O2+ 1 85.0284 -10.37
  88.0378 C3H6NO2+ 1 88.0393 -16.85
  91.0226 C3H7OS+ 1 91.0212 15.17
  100.039 C4H6NO2+ 1 100.0393 -2.76
  102.0539 C4H8NO2+ 1 102.055 -10.56
  103.0633 C4H9NO2+ 1 103.0628 4.94
  115.9666 C2N2O2S+ 1 115.9675 -7.66
  163.0528 C5H11N2O2S+ 1 163.0536 -4.54
  164.0353 C5H10NO3S+ 1 164.0376 -13.84
  181.0624 C5H13N2O3S+ 1 181.0641 -9.49
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  44.0505 1240.1 44
  46.0277 485.5 17
  54.033 132.3 4
  56.0496 21610 780
  62.9895 482.4 17
  72.0429 495.7 17
  77.0061 45.1 1
  80.0159 5048.6 182
  84.0436 4537.3 163
  85.0275 928 33
  88.0378 182.3 6
  91.0226 87.8 3
  100.039 237.9 8
  102.0539 27642.4 999
  103.0633 44.4 1
  115.9666 38.1 1
  163.0528 809.2 29
  164.0353 122.4 4
  181.0624 4725.2 170
//