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MassBank Record: KO002878

L-Ethionine; LC-ESI-QQ; MS2; CE:50 V; [M+H]+

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

ACCESSION: KO002878
RECORD_TITLE: L-Ethionine; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-0ab9-9000000000-32ce993cbd1535b62770
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  47.000 64356.5 245
  55.300 54455.5 207
  56.200 262376.5 999
  73.300 14851.5 57
  74.900 262376.5 999
  89.700 14851.5 57
  91.800 44554.5 170
//

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