MassBank Record: MSBNK-Keio_Univ-KO000526
ACCESSION: MSBNK-Keio_Univ-KO000526
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 200
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0080-6920000000-51297f61c1e507e4fc41
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
33.400 19802.0 1
72.100 74257.5 2
74.200 14297044.0 303
74.900 480198.5 10
79.200 54455.5 1
81.100 32876270.5 697
86.000 118812.0 3
86.400 44554.5 1
94.700 24752.5 1
95.600 133663.5 3
96.400 153465.5 3
102.900 94059.5 2
113.200 4940599.0 105
117.800 29703.0 1
120.000 15955461.5 338
121.700 198020.0 4
130.900 202970.5 4
136.100 47099057.0 999
138.900 519802.5 11
153.400 14851.5 1
182.900 138614.0 3
198.600 34653.5 1
200.300 18371305.5 390
//
system version 2.2.6-SNAPSHOT