ACCESSION: MSBNK-Keio_Univ-KO008910
RECORD_TITLE: L(+)-Cystathionine; LC-ESI-IT; MS2; m/z: 223; [M+H]+
DATE: 2011.05.10 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID C019

CH$NAME: Cystathionine
CH$NAME: L-Cystathionine
CH$NAME: L(+)-Cystathionine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₁₄N₂O₄S
CH$EXACT_MASS: 222.06743
CH$SMILES: OC(=O)[C@@H](N)CCSC[C@@H](N)C(O)=O
CH$IUPAC: InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1
CH$LINK: CAS 56-88-2
CH$LINK: CHEBI 17482
CH$LINK: KEGG C02291
CH$LINK: PUBCHEM 5347
CH$LINK: INCHIKEY ILRYLPWNYFXEMH-WHFBIAKZSA-N
CH$LINK: COMPTOX DTXSID20971384

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.55

MS$FOCUSED_ION: PRECURSOR_M/Z 223
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-001i-0900000000-1269690eb9d6c4cf9c02
PK$ANNOTATION: m/z struct. num formula mass
  88.1 1 1 C3H6NS 88.02209
  134.0 0 1 C4H8NO2S 134.02757
PK$NUM_PEAK: 93
PK$PEAK: m/z int. rel.int.
  72.2 50.20 1
  75.0 30.20 1
  78.2 42.78 1
  79.0 38.47 1
  81.2 95.08 1
  83.1 31.56 1
  86.2 97.83 1
  88.1 24515.65 93
  89.2 348.64 1
  90.1 279.88 1
  93.1 61.83 1
  95.1 269.31 1
  97.2 55.56 1
  99.2 275.31 1
  100.1 45.72 1
  101.2 20.37 1
  102.1 109.69 1
  102.9 9.34 1
  105.1 53.89 1
  106.0 153.21 1
  107.1 114.81 1
  108.9 14.10 1
  110.1 186.97 1
  115.1 22.51 1
  117.1 88.43 1
  118.0 796.21 3
  119.2 48.98 1
  121.1 69.38 1
  122.1 78.89 1
  123.0 86.93 1
  125.0 104.47 1
  129.1 54.56 1
  131.1 42.61 1
  132.0 57.35 1
  133.2 195.09 1
  134.0 263563.31 999
  135.0 1432.90 5
  136.0 2227.16 8
  137.1 88.62 1
  138.3 73.96 1
  139.1 277.68 1
  140.2 12.66 1
  143.1 161.96 1
  144.0 24.83 1
  145.1 101.76 1
  145.8 125.10 1
  147.1 201.25 1
  149.0 2690.39 10
  151.2 459.74 2
  152.0 21.71 1
  153.1 63.81 1
  159.1 6.10 1
  160.0 10603.60 40
  161.1 314.63 1
  161.9 281.13 1
  163.1 98.42 1
  164.9 24.54 1
  166.0 80.04 1
  167.0 381.13 1
  174.1 17.98 1
  176.1 295.80 1
  177.0 9142.60 35
  178.1 476.26 2
  179.2 88.61 1
  180.1 59.35 1
  181.1 178.32 1
  183.7 31.49 1
  184.9 36.49 1
  186.1 85.78 1
  187.1 185.49 1
  188.1 274.79 1
  188.9 11.15 1
  190.1 82.32 1
  191.0 529.45 2
  191.9 24.42 1
  193.1 85.66 1
  194.2 21.00 1
  195.1 736.08 3
  197.0 34.93 1
  201.6 22.47 1
  204.1 566.70 2
  205.1 4229.01 16
  206.0 2535.50 10
  207.0 588.60 2
  222.1 611.10 2
  223.1 8369.26 32
  224.1 119.67 1
  225.0 32.17 1
  227.0 16.20 1
  229.0 144.46 1
  230.9 43.06 1
  241.1 98.66 1
  242.0 32.37 1
//