ACCESSION: MSBNK-RIKEN_ReSpect-PT209460
RECORD_TITLE: Urinary indican, 3-Sulfooxy-1H-Indole, 3-Indoxylsulfate potassium salt, indol-3-yl sulfate, 3-Indoxylsulfuric acid, 1H-indol-3-yl hydrogen sulfate, 3-Indolyl Sulfate, IOS; LC-ESI-QTOF; MS2
DATE: 2008.07.29
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

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: 1H-indol-3-yl hydrogen sulfate
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: INCHIKEY BXFFHSIDQOFMLE-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 212.00178

PK$SPLASH: splash10-01si-9350000000-7227b62421572ea4e5f7
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  79.9588 1647.0 999
  80.9665 871.5 529
  132.046 878.7 533
  212.0018 1615.0 980
//