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MassBank Record: PT101870

S-(2-Amino-2-carboxyethyl)homocysteine, DL,DL-allo-Cystathionine, Cystathionine, 2-amino-4-(2-amino-3-hydroxy-3-oxopropyl)sulfanylbutanoic acid; LC-ESI-QTOF; MS2

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

ACCESSION: PT101870
RECORD_TITLE: S-(2-Amino-2-carboxyethyl)homocysteine, DL,DL-allo-Cystathionine, Cystathionine, 2-amino-4-(2-amino-3-hydroxy-3-oxopropyl)sulfanylbutanoic acid; LC-ESI-QTOF; MS2
DATE: 2008.07.25
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$NAME: S-(2-Amino-2-carboxyethyl)homocysteine
CH$NAME: DL,DL-allo-Cystathionine
CH$NAME: Cystathionine
CH$NAME: 2-amino-4-(2-amino-3-hydroxy-3-oxopropyl)sulfanylbutanoic acid
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Homocysteine
CH$FORMULA: C7H14N2O4S
CH$EXACT_MASS: 222.264
CH$SMILES: C(CSCC(C(=O)O)N)C(C(=O)O)N
CH$IUPAC: InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
CH$LINK: CAS 535-34-2
CH$LINK: INCHIKEY ILRYLPWNYFXEMH-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 223.07522

PK$SPLASH: splash10-00di-0090000000-36678c2f0bf1b01cc9d4
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  134.0343 74.18 42
  207.0422 227.0 130
  222.9829 53.07 30
  223.0752 1745.0 999
//

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