MassBank Record: KO001248



 3-Indoxyl sulfate; LC-ESI-QQ; MS2; CE:30 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001248
RECORD_TITLE: 3-Indoxyl 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 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 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 212 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-001i-9400000000-7348f8347e517b6e1de2 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 45.700 44554.5 7 64.800 49505.0 8 77.100 188119.0 30 80.000 6336640.0 999 81.000 2301982.5 363 92.100 188119.0 30 104.100 386139.0 61 120.500 19802.0 3 129.800 34653.5 5 132.100 3851489.0 607 136.000 44554.5 7 140.700 123762.5 20 146.200 39604.0 6 148.000 44554.5 7 212.400 207921.0 33 //