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MassBank Record: MSBNK-RIKEN_ReSpect-PS094608

Urinary indican, 3-Sulfooxy-1H-Indole, 3-Indoxylsulfate potassium salt, indol-3-yl sulfate, 3-Indoxylsulfuric acid, 3-Indolyl Sulfate, IOS; LC-ESI-QQ; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_ReSpect-PS094608
RECORD_TITLE: Urinary indican, 3-Sulfooxy-1H-Indole, 3-Indoxylsulfate potassium salt, indol-3-yl sulfate, 3-Indoxylsulfuric acid, 3-Indolyl Sulfate, IOS; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound SIGMA, I3875.
COMMENT: PRIMe compound in-house ID N0004
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: Urinary indican
CH$NAME: 3-Sulfooxy-1H-Indole
CH$NAME: 3-Indoxylsulfate potassium salt
CH$NAME: indol-3-yl sulfate
CH$NAME: 3-Indoxylsulfuric acid
CH$NAME: 3-Indolyl Sulfate
CH$NAME: IOS
CH$COMPOUND_CLASS: CLASS1 Alkaloid CLASS2 Indole CLASS3 Indole
CH$FORMULA: C8H7NO4S
CH$EXACT_MASS: 213.212
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$LINK: CAS 487-94-5
CH$LINK: PUBCHEM CID:10258
CH$LINK: INCHIKEY BXFFHSIDQOFMLE-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 212.13

PK$SPLASH: splash10-03e9-3190000000-acaf7946def294059762
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  79.0 4131.0 48
  80.0 25638.0 297
  81.0 11671.0 135
  132.0 20474.0 237
  211.0 18188.0 210
  212.0 86322.0 999
//

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