MassBank Record: KO001247



 3-Indoxyl sulfate; LC-ESI-QQ; MS2; CE:20 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001247
RECORD_TITLE: 3-Indoxyl 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 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 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 212 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-03e9-6290000000-b9b7292552ce2dcfccff PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 45.800 84158.5 8 76.900 9901.0 1 79.900 3361389.5 337 80.900 3816835.5 383 91.700 44554.5 4 100.900 34653.5 3 114.900 14851.5 1 120.300 89109.0 9 121.700 29703.0 3 128.700 99010.0 10 130.100 173267.5 17 132.000 2252477.5 226 148.200 94059.5 9 165.500 148515.0 15 165.900 64356.5 6 168.600 19802.0 2 179.100 29703.0 3 212.000 9965356.5 999 //