MassBank Record: MSBNK-Keio_Univ-KO002574
ACCESSION: MSBNK-Keio_Univ-KO002574
RECORD_TITLE: L(+)-Cystathionine; LC-ESI-QQ; MS2; CE:30 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 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 223
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-000b-4900000000-5877787c54120dc165c9
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
55.200 14851.5 2
56.300 252475.5 38
57.000 128713.0 19
66.900 44554.5 7
68.900 54455.5 8
69.400 24752.5 4
70.200 19802.0 3
71.200 39604.0 6
74.100 39604.0 6
78.600 9901.0 1
81.100 59406.0 9
88.100 3915845.5 591
89.100 44554.5 7
93.300 133663.5 20
95.000 34653.5 5
97.100 34653.5 5
100.900 54455.5 8
102.200 99010.0 15
104.900 39604.0 6
106.900 64356.5 10
117.800 99010.0 15
119.000 64356.5 10
121.100 529703.5 80
123.200 29703.0 4
134.000 1529704.5 231
136.700 19802.0 3
138.300 24752.5 4
144.900 29703.0 4
147.000 29703.0 4
149.100 6623769.0 999
162.900 34653.5 5
165.300 29703.0 4
166.900 19802.0 3
177.400 14851.5 2
180.000 19802.0 3
191.300 94059.5 14
207.200 168317.0 25
223.300 84158.5 13
225.300 59406.0 9
226.900 14851.5 2
//