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MassBank Record: KO002572

L(+)-Cystathionine; LC-ESI-QQ; MS2; CE:10 V; [M+H]+

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

ACCESSION: KO002572
RECORD_TITLE: L(+)-Cystathionine; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-00fr-0690000000-82fe2198c98660008c04
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  60.900 39604.0 3
  87.400 24752.5 2
  88.400 54455.5 4
  90.000 29703.0 2
  90.800 24752.5 2
  99.000 54455.5 4
  101.200 14851.5 1
  104.600 49505.0 4
  110.800 29703.0 2
  116.900 59406.0 4
  118.100 113861.5 8
  119.400 198020.0 15
  134.000 539604.5 40
  138.800 118812.0 9
  143.500 24752.5 2
  149.200 435644.0 32
  158.900 24752.5 2
  160.800 39604.0 3
  163.100 242574.5 18
  167.300 84158.5 6
  170.800 14851.5 1
  177.300 7861394.0 580
  181.300 39604.0 3
  187.000 44554.5 3
  187.600 24752.5 2
  191.300 153465.5 11
  195.100 79208.0 6
  205.100 405941.0 30
  206.200 584159.0 43
  223.300 13544568.0 999
  225.100 49505.0 4
  227.500 24752.5 2
  241.200 59406.0 4
//

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