ACCESSION: MSBNK-Antwerp_Univ-METOX_P101401_F638
RECORD_TITLE: METHIONINE; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-990
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.216 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 150.0583
MS$FOCUSED_ION: PRECURSOR_M/Z 150.0583
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1004327
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$SPLASH: splash10-0r00-9600000000-6b5e612998c71b0887ad
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.0389 C3H5+ 1 41.0386 8.91
  44.0496 C2H6N+ 1 44.0495 1.81
  44.9798 CHS+ 1 44.9793 10.93
  45.9873 CH2S+ 1 45.9872 2.62
  46.0278 CH4NO+ 1 46.0287 -19.65
  49.0106 CH5S+ 1 49.0106 -0.15
  53.0376 C4H5+ 1 53.0386 -18.7
  56.0495 C3H6N+ 1 56.0495 -0.38
  58.9944 C2H3S+ 1 58.995 -9.39
  61.0103 C2H5S+ 1 61.0106 -5.25
  65.0385 C5H5+ 1 65.0386 -0.76
  65.9996 H4NOS+ 1 66.0008 -17.96
  70.0651 C4H8N+ 1 70.0651 -1.03
  72.0012 C3H4S+ 1 72.0028 -22.89
  75.0255 C3H7S+ 1 75.0263 -10.7
  77.0057 C2H5OS+ 1 77.0056 1.22
  84.0435 C4H6NO+ 1 84.0444 -10.64
  85.0264 C4H5O2+ 1 85.0284 -24.06
  87.0248 C4H7S+ 1 87.0263 -17.56
  88.0746 C4H10NO+ 1 88.0757 -12.44
  102.0538 C4H8NO2+ 1 102.055 -11.72
  104.0522 C4H10NS+ 1 104.0528 -6.27
  115.0212 C5H7OS+ 1 115.0212 -0.03
  133.0301 C5H9O2S+ 1 133.0318 -12.4
  150.0569 C5H12NO2S+ 1 150.0583 -9.22
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  41.0389 170.3 3
  44.0496 357 8
  44.9798 760.7 17
  45.9873 182.3 4
  46.0278 315.1 7
  49.0106 359.5 8
  53.0376 420.9 9
  56.0495 44280.6 999
  58.9944 603.1 13
  61.0103 27740.8 625
  65.0385 187.2 4
  65.9996 47.2 1
  70.0651 493.7 11
  72.0012 261.4 5
  75.0255 465.8 10
  77.0057 400.5 9
  84.0435 1038.4 23
  85.0264 717.1 16
  87.0248 3523.7 79
  88.0746 109.8 2
  102.0538 6357.1 143
  104.0522 24318.1 548
  115.0212 63.4 1
  133.0301 18913.9 426
  150.0569 6678.4 150
//