MassBank Record: KO002874

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L-Ethionine; LC-ESI-QQ; MS2; CE:10 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO002874
RECORD_TITLE: L-Ethionine; LC-ESI-QQ; MS2; CE:10 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID E056

CH$NAME: Ethionine
CH$NAME: L-Ethionine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H13NO2S
CH$EXACT_MASS: 163.0667
CH$SMILES: CCSCC[C@H](N)C(O)=O
CH$IUPAC: InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1
CH$LINK: CAS 13073-35-3
CH$LINK: COMPTOX DTXSID5020578
CH$LINK: INCHIKEY GGLZPLKKBSSKCX-YFKPBYRVSA-N
CH$LINK: KEGG C11227
CH$LINK: NIKKAJI J9.260F
CH$LINK: PUBCHEM SID:13406

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE: MS2
AC$MASS_SPECTROMETRY: ION_MODE: POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 164
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03di-0900000000-4b46db5a49629a912035
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  50.0 391090.0 20.0
  62.8 103960.0 5.0
  63.3 143564.0 7.0
  68.1 69307.0 4.0
  71.1 39604.0 2.0
  71.9 9901.0 1.0
  74.0 84158.5 4.0
  78.2 1094060.0 56.0
  81.3 19802.0 1.0
  82.0 99010.0 5.0
  84.4 24752.5 1.0
  85.0 24752.5 1.0
  87.2 108911.0 6.0
  92.3 14851.5 1.0
  97.2 29703.0 2.0
  100.2 24752.5 1.0
  101.1 326733.0 17.0
  102.2 460396.0 24.0
  104.0 94059.5 5.0
  105.0 123762.0 6.0
  107.1 29703.0 2.0
  109.7 49505.0 3.0
  111.1 207921.0 11.0
  115.3 1287130.0 66.0
  118.0 2935650.0 150.0
  118.9 1519800.0 78.0
  121.6 49505.0 3.0
  122.8 14851.5 1.0
  129.3 1524750.0 78.0
  131.8 207921.0 11.0
  135.9 14851.5 1.0
  146.5 153466.0 8.0
  147.1 9435650.0 482.0
  164.2 1.95396E7 999.0
//