MassBank Record: KO001250



 3-Indoxyl sulfate; LC-ESI-QQ; MS2; CE:50 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001250
RECORD_TITLE: 3-Indoxyl sulfate; LC-ESI-QQ; MS2; CE:50 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 I054

CH$NAME: 3-Indoxyl sulfate CH$NAME: Indoxylsulfuric acid CH$NAME: 1H-Indol-3-ol, hydrogen sulfate (ester) CH$NAME: INDICAN CH$NAME: 3-Indoxylsulfuric acid CH$NAME: 3-sulfooxy-1H-indole CH$NAME: Indican (metabolic indican) CH$NAME: Indican (metabolic indolyl sulfate) CH$NAME: Indoxyl sulfate CH$COMPOUND_CLASS: N/A CH$FORMULA: C8H7NO4S CH$EXACT_MASS: 213.00958 CH$SMILES: C1=CC=C2C(=C1)C(=CN2)OS(=O)(=O)O CH$IUPAC: InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12) CH$LINK: CAS 2642-37-7 CH$LINK: NIKKAJI J41.081K CH$LINK: PUBCHEM SID:153517
AC$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 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 212 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-001i-9000000000-d0f51465d6c4ede36ea4 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 45.800 49505.0 11 63.800 113861.5 24 64.800 64356.5 14 77.400 613862.0 131 80.000 4668321.5 999 81.200 623763.0 133 92.300 64356.5 14 103.900 94059.5 20 118.800 9901.0 2 131.500 34653.5 7 131.900 69307.0 15 //