ACCESSION: MSBNK-RIKEN-PR100469
RECORD_TITLE: L-Ethionine; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: L-Ethionine
CH$NAME: Eth
CH$NAME: Et-homoCys
CH$NAME: S-ethyl-L-homocysteine
CH$NAME: L-2-Amino-4-(ethylthio)butyric acid
CH$COMPOUND_CLASS: Amino acids
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: CHEMSPIDER 23916
CH$LINK: KEGG C11227
CH$LINK: PUBCHEM CID:25674
CH$LINK: INCHIKEY GGLZPLKKBSSKCX-YFKPBYRVSA-N
CH$LINK: COMPTOX DTXSID5020578

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 164.0745
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00os-5900000000-71a03fdc1a0066312fc4
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  56.0511 178 162
  73.0124 116.4 106
  74.0249 159.9 145
  74.0612 119.1 108
  75.0275 1101 999
  101.0431 101.9 92
  102.0557 426 387
  118.0692 936.1 849
  147.0479 984.6 893
  164.0745 334.9 304
//