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