MassBank Record: KO002575



 L(+)-Cystathionine; LC-ESI-QQ; MS2; CE:40 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO002575
RECORD_TITLE: L(+)-Cystathionine; LC-ESI-QQ; MS2; CE:40 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$LINK: PUBCHEM SID:5347
AC$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 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 223 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-000j-9800000000-fd29b0fcf62b73831829 PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 56.200 158416.0 49 57.300 54455.5 17 60.900 29703.0 9 65.100 277228.0 86 72.900 29703.0 9 73.300 39604.0 12 76.800 54455.5 17 81.300 44554.5 14 88.200 3232676.5 999 89.900 34653.5 11 91.400 29703.0 9 93.100 490099.5 151 95.400 24752.5 8 101.100 44554.5 14 101.800 34653.5 11 104.300 14851.5 5 105.600 39604.0 12 111.300 64356.5 20 116.100 19802.0 6 118.000 39604.0 12 120.000 59406.0 18 121.000 1089110.0 337 134.300 113861.5 35 149.000 2633666.0 814 165.000 44554.5 14 166.800 14851.5 5 179.000 49505.0 15 191.300 99010.0 31 193.100 29703.0 9 194.000 14851.5 5 195.000 9901.0 3 224.900 14851.5 5 //