ACCESSION: MSBNK-Keio_Univ-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$LINK: PUBCHEM SID:153517
CH$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 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
//