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MassBank Record: KO002574

L(+)-Cystathionine; LC-ESI-QQ; MS2; CE:30 V; [M+H]+

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

ACCESSION: KO002574
RECORD_TITLE: L(+)-Cystathionine; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-000b-4900000000-5877787c54120dc165c9
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  55.200 14851.5 2
  56.300 252475.5 38
  57.000 128713.0 19
  66.900 44554.5 7
  68.900 54455.5 8
  69.400 24752.5 4
  70.200 19802.0 3
  71.200 39604.0 6
  74.100 39604.0 6
  78.600 9901.0 1
  81.100 59406.0 9
  88.100 3915845.5 591
  89.100 44554.5 7
  93.300 133663.5 20
  95.000 34653.5 5
  97.100 34653.5 5
  100.900 54455.5 8
  102.200 99010.0 15
  104.900 39604.0 6
  106.900 64356.5 10
  117.800 99010.0 15
  119.000 64356.5 10
  121.100 529703.5 80
  123.200 29703.0 4
  134.000 1529704.5 231
  136.700 19802.0 3
  138.300 24752.5 4
  144.900 29703.0 4
  147.000 29703.0 4
  149.100 6623769.0 999
  162.900 34653.5 5
  165.300 29703.0 4
  166.900 19802.0 3
  177.400 14851.5 2
  180.000 19802.0 3
  191.300 94059.5 14
  207.200 168317.0 25
  223.300 84158.5 13
  225.300 59406.0 9
  226.900 14851.5 2
//

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