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MassBank Record: MSBNK-RIKEN_ReSpect-PT102770

L-Homocystine, (2S)-2-amino-4-[(3S)-3-amino-4-hydroxy-4-oxobutyl]disulfanylbutanoic acid, L-4,4'-Dithiobis(2-aminobutanoic acid), Hcy2; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PT102770
RECORD_TITLE: L-Homocystine, (2S)-2-amino-4-[(3S)-3-amino-4-hydroxy-4-oxobutyl]disulfanylbutanoic acid, L-4,4'-Dithiobis(2-aminobutanoic acid), Hcy2; 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$NAME: L-Homocystine
CH$NAME: (2S)-2-amino-4-[(3S)-3-amino-4-hydroxy-4-oxobutyl]disulfanylbutanoic acid
CH$NAME: L-4,4'-Dithiobis(2-aminobutanoic acid)
CH$NAME: Hcy2
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Cysteine
CH$FORMULA: C8H16N2O4S2
CH$EXACT_MASS: 268.356
CH$SMILES: C(CSSCCC(C(=O)O)N)C(C(=O)O)N
CH$IUPAC: InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)
CH$LINK: CAS 462-10-2
CH$LINK: INCHIKEY ZTVZLYBCZNMWCF-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 269.06295

PK$SPLASH: splash10-000i-9800000000-acf804dfcda782be14a9
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  88.0241 87.71 999
  90.0398 48.55 553
  98.9878 13.74 156
  100.9933 2.006 23
  118.0351 9.837 112
  134.0311 52.82 602
  136.0471 68.88 785
  210.9685 2.346 27
  269.063 3.134 36
//

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