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MassBank Record: KO002575

L(+)-Cystathionine; LC-ESI-QQ; MS2; CE:40 V; [M+H]+

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

ACCESSION: KO002575
RECORD_TITLE: L(+)-Cystathionine; LC-ESI-QQ; MS2; CE:40 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID C047

CH$NAME: Cystathionine
CH$NAME: L-Cystathionine
CH$NAME: L(+)-Cystathionine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H14N2O4S
CH$EXACT_MASS: 222.06743
CH$SMILES: OC(=O)[C@@H](N)CCSC[C@@H](N)C(O)=O
CH$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)/t4-,5-/m0/s1
CH$LINK: CAS 56-88-2
CH$LINK: CHEBI 17482
CH$LINK: KEGG C02291
CH$LINK: NIKKAJI J4.574H
CH$LINK: PUBCHEM SID:5347
CH$LINK: INCHIKEY ILRYLPWNYFXEMH-WHFBIAKZSA-N
CH$LINK: COMPTOX DTXSID20971384

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 223
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000j-9800000000-fd29b0fcf62b73831829
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  56.200 158416.0 49
  57.300 54455.5 17
  60.900 29703.0 9
  65.100 277228.0 86
  72.900 29703.0 9
  73.300 39604.0 12
  76.800 54455.5 17
  81.300 44554.5 14
  88.200 3232676.5 999
  89.900 34653.5 11
  91.400 29703.0 9
  93.100 490099.5 151
  95.400 24752.5 8
  101.100 44554.5 14
  101.800 34653.5 11
  104.300 14851.5 5
  105.600 39604.0 12
  111.300 64356.5 20
  116.100 19802.0 6
  118.000 39604.0 12
  120.000 59406.0 18
  121.000 1089110.0 337
  134.300 113861.5 35
  149.000 2633666.0 814
  165.000 44554.5 14
  166.800 14851.5 5
  179.000 49505.0 15
  191.300 99010.0 31
  193.100 29703.0 9
  194.000 14851.5 5
  195.000 9901.0 3
  224.900 14851.5 5
//

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