MassBank Record: MSBNK-MSSJ-MSJ00358
ACCESSION: MSBNK-MSSJ-MSJ00358
RECORD_TITLE: Indoxyl sulfate; ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 20 V
DATE: 2021.02.03
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 20 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$SPLASH: splash10-01si-9440000000-965a70d972dbbf528323
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
79.9563 465.7 999
80.3818 24.0 51
80.9639 346.1 742
92.0509 21.4 46
104.0507 44.5 95
120.0458 34.9 75
132.0436 386.4 829
212.0000 389.5 835
//