MassBank Record: MSBNK-Keio_Univ-KO002572
ACCESSION: MSBNK-Keio_Univ-KO002572
RECORD_TITLE: L(+)-Cystathionine; LC-ESI-QQ; MS2; CE:10 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 10 V
MS$FOCUSED_ION: PRECURSOR_M/Z 223
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00fr-0690000000-82fe2198c98660008c04
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
60.900 39604.0 3
87.400 24752.5 2
88.400 54455.5 4
90.000 29703.0 2
90.800 24752.5 2
99.000 54455.5 4
101.200 14851.5 1
104.600 49505.0 4
110.800 29703.0 2
116.900 59406.0 4
118.100 113861.5 8
119.400 198020.0 15
134.000 539604.5 40
138.800 118812.0 9
143.500 24752.5 2
149.200 435644.0 32
158.900 24752.5 2
160.800 39604.0 3
163.100 242574.5 18
167.300 84158.5 6
170.800 14851.5 1
177.300 7861394.0 580
181.300 39604.0 3
187.000 44554.5 3
187.600 24752.5 2
191.300 153465.5 11
195.100 79208.0 6
205.100 405941.0 30
206.200 584159.0 43
223.300 13544568.0 999
225.100 49505.0 4
227.500 24752.5 2
241.200 59406.0 4
//