ACCESSION: MSBNK-MSSJ-MSJ00357
RECORD_TITLE: Indoxyl sulfate; ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 10 V
DATE: 2020.11.12
AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
LICENSE: CC BY
COPYRIGHT: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
COMMENT: The sample was injected by direct infusion.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 20HP8016 to the Mass Spectrometry Society of Japan.

CH$NAME: Indoxyl sulfate
CH$COMPOUND_CLASS: Non-natural product; Aryl sulfate
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$LINK: CAS 487-94-5
CH$LINK: CHEBI 43355
CH$LINK: CHEMSPIDER 9840
CH$LINK: INCHIKEY BXFFHSIDQOFMLE-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:10258

AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA)
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 212.00230
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-03e9-6190000000-62e628a069e9f73aba6a
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  79.9566 230.8 368
  80.964 259.572 414
  132.0452 109.604 175
  211.2936 65.577 105
  212.008 626.061 999
//