MassBank Record: KO002576

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L(+)-Cystathionine; LC-ESI-QQ; MS2; CE:50 V; [M+H]+

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

ACCESSION: 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: 222.06743000000000165528035722672939300537109375
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$LINK: COMPTOX DTXSID20971384
CH$LINK: INCHIKEY ILRYLPWNYFXEMH-WHFBIAKZSA-N
CH$LINK: KEGG C02291
CH$LINK: NIKKAJI J4.574H
CH$LINK: PUBCHEM SID:5347

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
//