ACCESSION: MSBNK-Antwerp_Univ-METOX_P101401_FB57
RECORD_TITLE: METHIONINE; 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 1014

CH$NAME: METHIONINE
CH$NAME: (2S)-2-amino-4-methylsulfanylbutanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₅H₁₁NO₂S
CH$EXACT_MASS: 149.05105
CH$SMILES: CSCC[C@H](N)C(O)=O
CH$IUPAC: InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
CH$LINK: CAS 63-68-3
CH$LINK: CHEBI 16643
CH$LINK: KEGG D00019
CH$LINK: PUBCHEM CID:6137
CH$LINK: INCHIKEY FFEARJCKVFRZRR-BYPYZUCNSA-N
CH$LINK: CHEMSPIDER 5907
CH$LINK: COMPTOX DTXSID5040548

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-988
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.254 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 150.0582
MS$FOCUSED_ION: PRECURSOR_M/Z 150.0583
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 172787
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$SPLASH: splash10-08fr-9000000000-8ba6905c122f8c2f82a0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  42.0336 C2H4N+ 1 42.0338 -6.13
  44.9786 CHS+ 1 44.9793 -17.73
  45.0333 C2H5O+ 1 45.0335 -3.28
  45.9873 CH2S+ 1 45.9872 2.41
  46.994 CH3S+ 1 46.995 -21.62
  49.0115 CH5S+ 1 49.0106 17.44
  51.0229 C4H3+ 1 51.0229 -1.24
  54.0367 H8NS+ 1 54.0372 -9.97
  55.0416 C3H5N+ 1 55.0417 -1.29
  56.0489 C3H6N+ 1 56.0495 -9.9
  58.9946 C2H3S+ 1 58.995 -7.58
  60.0024 C2H4S+ 1 60.0028 -7.83
  61.0102 C2H5S+ 1 61.0106 -7.66
  66.0358 CH8NS+ 1 66.0372 -20.58
  67.0744 C2H11O2+ 1 67.0754 -13.64
  70.064 C4H8N+ 1 70.0651 -15.88
  70.9933 C3H3S+ 1 70.995 -24.26
  74.0236 C2H4NO2+ 1 74.0237 -1.12
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  42.0336 356.6 30
  44.9786 555.3 47
  45.0333 245.3 20
  45.9873 1472.9 125
  46.994 643 54
  49.0115 109.9 9
  51.0229 76.2 6
  54.0367 61.2 5
  55.0416 81.9 6
  56.0489 6941.1 592
  58.9946 309.1 26
  60.0024 57.7 4
  61.0102 11699.4 999
  66.0358 13 1
  67.0744 14.3 1
  70.064 28 2
  70.9933 439.1 37
  74.0236 300.6 25
//