MassBank Record: MSBNK-Keio_Univ-KO000527
ACCESSION: MSBNK-Keio_Univ-KO000527
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 200
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0089-9200000000-a3bb8e3eaa57447953e8
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
33.300 292079.5 9
46.300 14851.5 1
48.700 29703.0 1
57.100 39604.0 1
58.800 39604.0 1
72.100 841585.0 26
74.100 17886156.5 561
75.100 534654.0 17
79.800 643565.0 20
81.100 31841616.0 999
85.800 321782.5 10
86.500 59406.0 2
95.500 59406.0 2
96.000 183168.5 6
102.700 183168.5 6
112.900 6559412.5 206
118.000 24752.5 1
120.000 7376245.0 231
121.700 103960.5 3
131.100 69307.0 2
135.900 2376240.0 75
139.200 39604.0 1
200.300 103960.5 3
//