MassBank Record: MSBNK-Keio_Univ-KO002610
ACCESSION: MSBNK-Keio_Univ-KO002610
RECORD_TITLE: Cysteine S-sulfate; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 202
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0abc-9200000000-7c97c65eb8848afdecb2
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
41.300 14851.5 111
43.000 94059.5 703
55.000 133663.5 999
57.400 54455.5 407
69.000 54455.5 407
72.700 99010.0 740
77.100 19802.0 148
81.300 29703.0 222
83.200 29703.0 222
90.900 29703.0 222
134.500 24752.5 185
141.700 39604.0 296
145.900 9901.0 74
156.300 19802.0 148
174.000 59406.0 444
//
system version 2.2.8-SNAPSHOT