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MassBank Record: KO002875

L-Ethionine; LC-ESI-QQ; MS2; CE:20 V; [M+H]+

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

ACCESSION: KO002875
RECORD_TITLE: L-Ethionine; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-014j-4900000000-6b336dcddda504823f07
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  44.900 84158.5 26
  55.000 84158.5 26
  56.300 1212872.5 370
  58.900 64356.5 20
  62.900 64356.5 20
  68.900 574258.0 175
  70.200 34653.5 11
  71.200 118812.0 36
  72.900 420792.5 128
  73.800 683169.0 208
  74.800 2099012.0 640
  78.000 19802.0 6
  83.000 64356.5 20
  84.100 183168.5 56
  84.800 257426.0 78
  87.100 173267.5 53
  87.400 44554.5 14
  91.300 59406.0 18
  99.600 54455.5 17
  101.200 534654.0 163
  102.000 1707922.5 521
  105.300 44554.5 14
  111.200 366337.0 112
  115.100 1405942.0 429
  118.200 3257429.0 993
  118.900 797030.5 243
  129.300 252475.5 77
  147.200 3277231.0 999
  164.300 366337.0 112
//

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