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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)

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$LINK: PUBCHEM SID:153517
CH$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 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
//

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