ACCESSION: MSBNK-Keio_Univ-KO001246
RECORD_TITLE: 3-Indoxyl sulfate; LC-ESI-QQ; MS2; CE:10 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$LINK: PUBCHEM SID:153517
CH$LINK: INCHIKEY BXFFHSIDQOFMLE-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID30928203

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 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 212
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-03di-0090000000-8fc92d1f6e32863121d3
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  45.800 79208.0 2
  58.900 9901.0 1
  80.900 19802.0 1
  114.900 24752.5 1
  130.100 128713.0 4
  131.700 19802.0 1
  165.100 440594.5 13
  166.300 341584.5 10
  212.200 34841619.0 999
//