ACCESSION: MSBNK-Keio_Univ-KO002877
RECORD_TITLE: L-Ethionine; LC-ESI-QQ; MS2; CE:40 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$EXACT_MASS: 163.06670
CH$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$LINK: KEGG C11227
CH$LINK: NIKKAJI J9.260F
CH$LINK: PUBCHEM SID:13406
CH$LINK: INCHIKEY GGLZPLKKBSSKCX-YFKPBYRVSA-N
CH$LINK: COMPTOX DTXSID5020578

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 40 V

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

PK$SPLASH: splash10-05fr-9000000000-3aff3a405c0fa828fa15
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  40.900 64356.5 46
  44.900 79208.0 56
  46.200 54455.5 39
  55.100 188119.0 133
  56.200 886139.5 627
  57.300 54455.5 39
  59.000 113861.5 81
  65.000 59406.0 42
  66.800 34653.5 25
  69.200 69307.0 49
  72.800 202970.5 144
  73.900 257426.0 182
  74.900 1410892.5 999
  77.100 44554.5 32
  84.300 64356.5 46
  84.700 39604.0 28
  91.000 207921.0 147
  92.400 44554.5 32
  102.800 64356.5 46
  119.400 227723.0 161
  128.800 34653.5 25
//