ACCESSION: MSBNK-RIKEN_ReSpect-PT201870
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: 2008.07.28
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$NAME: S-(2-Amino-2-carboxyethyl)homocysteine
CH$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 NEGATIVE
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 221.05962

PK$SPLASH: splash10-00e9-0940000000-27da1912eac54f485bfa
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  120.0122 54.7 685
  134.0275 79.75 999
  220.8603 9.552 120
  221.0596 58.36 731
//