ACCESSION: MSBNK-Antwerp_Univ-METOX_P101501_EF88
RECORD_TITLE: METHIONINESULFOXIMINE; LC-ESI-QTOF; MS2; CE: 20eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-981
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.221 min
AC$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 316972
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$SPLASH: splash10-0a4i-9100000000-90da1eafb2345eac5279
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.0388 C3H5+ 1 41.0386 4.25
  44.0494 C2H6N+ 1 44.0495 -1.44
  46.0287 CH4NO+ 1 46.0287 -0.37
  54.0316 H6O3+ 1 54.0311 7.7
  56.0495 C3H6N+ 1 56.0495 0.02
  57.0535 H9O3+ 1 57.0546 -18.99
  62.9907 CH3OS+ 1 62.9899 13.01
  74.0225 C2H4NO2+ 1 74.0237 -15.04
  80.0161 CH6NOS+ 1 80.0165 -4.35
  84.0437 C4H6NO+ 1 84.0444 -8.05
  85.0279 C4H5O2+ 1 85.0284 -5.48
  89.0623 CH13O2S+ 1 89.0631 -8.26
  102.0538 C4H8NO2+ 1 102.055 -11.03
  120.0099 C3H6NO2S+ 1 120.0114 -12.47
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  41.0388 95 4
  44.0494 763.3 34
  46.0287 1378.1 63
  54.0316 88 4
  56.0495 21797.3 999
  57.0535 184.2 8
  62.9907 689.1 31
  74.0225 7617 349
  80.0161 1147.3 52
  84.0437 2911.8 133
  85.0279 583.4 26
  89.0623 60 2
  102.0538 4808 220
  120.0099 71.4 3
//