ACCESSION: MSBNK-Keio_Univ-KO002573
RECORD_TITLE: L(+)-Cystathionine; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-000t-0900000000-58cceb69cceeff79606c
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  56.000 54455.5 7
  56.500 19802.0 3
  61.200 49505.0 6
  81.100 99010.0 13
  83.000 54455.5 7
  87.000 153465.5 20
  88.100 910892.0 116
  89.200 29703.0 4
  94.900 14851.5 2
  98.500 69307.0 9
  101.200 34653.5 4
  102.100 69307.0 9
  105.100 64356.5 8
  106.000 29703.0 4
  107.100 39604.0 5
  109.000 59406.0 8
  115.900 34653.5 4
  118.100 123762.5 16
  119.300 103960.5 13
  121.300 143564.5 18
  122.900 34653.5 4
  134.100 4544559.0 579
  135.200 49505.0 6
  136.200 49505.0 6
  138.900 193069.5 25
  145.100 34653.5 4
  146.900 54455.5 7
  149.100 7846542.5 999
  151.700 24752.5 3
  153.300 39604.0 5
  159.800 29703.0 4
  161.400 34653.5 4
  162.000 29703.0 4
  163.300 118812.0 15
  167.500 54455.5 7
  168.900 9901.0 1
  177.200 2202972.5 280
  181.200 29703.0 4
  188.000 34653.5 4
  191.000 39604.0 5
  205.000 118812.0 15
  206.400 64356.5 8
  207.100 252475.5 32
  223.300 1089110.0 139
  225.200 64356.5 8
  227.400 14851.5 2
//