ACCESSION: MSBNK-Keio_Univ-KO002576
RECORD_TITLE: L(+)-Cystathionine; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-00kr-9100000000-6517562dc0f31a85afc8
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  55.100 54455.5 41
  56.200 103960.5 79
  61.100 69307.0 53
  65.200 752476.0 573
  70.100 29703.0 23
  72.700 44554.5 34
  79.100 44554.5 34
  86.900 39604.0 30
  88.200 1311882.5 999
  90.800 64356.5 49
  93.100 391089.5 298
  105.500 24752.5 19
  121.300 267327.0 204
  149.200 252475.5 192
//