MassBank Record: MSBNK-Keio_Univ-KO002608
ACCESSION: MSBNK-Keio_Univ-KO002608
RECORD_TITLE: Cysteine S-sulfate; 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 C127
CH$NAME: Cysteine S-sulfate
CH$NAME: S-Sulfo-L-cysteine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C3H7NO5S2
CH$EXACT_MASS: 200.97656
CH$SMILES: N[C@H](C(O)=O)CSS(O)(=O)=O
CH$IUPAC: InChI=1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1
CH$LINK: CAS
1637-71-4
CH$LINK: KEGG
C05824
CH$LINK: PUBCHEM
SID:8119
CH$LINK: INCHIKEY
NOKPBJYHPHHWAN-REOHCLBHSA-N
CH$LINK: COMPTOX
DTXSID20167649
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 202
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00di-8910000000-8731b3ae0d4eda8996c3
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
57.200 143564.5 211
71.100 287129.0 423
73.200 678218.5 999
81.100 24752.5 36
82.900 29703.0 44
85.200 49505.0 73
94.900 14851.5 22
97.200 94059.5 139
105.100 29703.0 44
106.900 54455.5 80
108.800 59406.0 88
111.200 89109.0 131
120.100 24752.5 36
125.200 54455.5 80
139.200 39604.0 58
149.400 138614.0 204
153.300 29703.0 44
157.200 138614.0 204
167.300 237624.0 350
170.000 49505.0 73
174.200 24752.5 36
184.300 24752.5 36
185.200 371287.5 547
202.200 272277.5 401
//