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MassBank Record: PT112380

L-Ethionine, (2S)-2-amino-4-ethylsulfanylbutanoic acid, Eth, L-2-Amino-4-(ethylthio)butyric acid, S-ethyl-L-homocysteine, Et-homoCys; LC-ESI-QTOF; MS2

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

ACCESSION: PT112380
RECORD_TITLE: L-Ethionine, (2S)-2-amino-4-ethylsulfanylbutanoic acid, Eth, L-2-Amino-4-(ethylthio)butyric acid, S-ethyl-L-homocysteine, Et-homoCys; LC-ESI-QTOF; MS2
DATE: 2008.07.28
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC-BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: L-Ethionine
CH$NAME: (2S)-2-amino-4-ethylsulfanylbutanoic acid
CH$NAME: Eth
CH$NAME: L-2-Amino-4-(ethylthio)butyric acid
CH$NAME: S-ethyl-L-homocysteine
CH$NAME: Et-homoCys
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Ethionine
CH$FORMULA: C6H13NO2S
CH$EXACT_MASS: 163.24
CH$SMILES: CCSCCC(C(=O)O)N
CH$IUPAC: InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)
CH$LINK: CAS 13073-35-3
CH$LINK: INCHIKEY GGLZPLKKBSSKCX-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

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

PK$SPLASH: splash10-00os-5900000000-71a03fdc1a0066312fc4
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  56.0511 178.0 162
  73.0124 116.4 106
  74.0249 159.9 145
  74.0612 119.1 108
  75.0275 1101.0 999
  101.0431 101.9 92
  102.0557 426.0 387
  118.0692 936.1 849
  147.0479 984.6 893
  164.0745 334.9 304
//

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