MassBank Record: MSBNK-Keio_Univ-KO002609
ACCESSION: MSBNK-Keio_Univ-KO002609
RECORD_TITLE: Cysteine S-sulfate; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 202
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00di-9400000000-71eeb5da966b7cb488aa
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
42.800 24752.5 70
54.800 79208.0 225
57.100 153465.5 436
58.900 14851.5 42
69.000 69307.0 197
71.300 133663.5 380
72.800 351485.5 999
77.100 14851.5 42
81.000 54455.5 155
81.400 14851.5 42
83.200 108911.0 310
85.100 24752.5 70
91.800 14851.5 42
105.400 14851.5 42
107.400 34653.5 98
109.500 29703.0 84
111.100 29703.0 84
121.500 54455.5 155
123.000 14851.5 42
149.300 24752.5 70
157.400 19802.0 56
166.900 29703.0 84
170.300 89109.0 253
174.100 178218.0 507
//