Dataset

Aniline Yellow

This MassBank record with Accession MSBNK-Athens_Univ-AU242805 contains the MS2 mass spectrum of Aniline Yellow with the InChIkey QPQKUYVSJWQSDY-CCEZHUSRSA-N.

Chemical Info

InChI	InChI=1S/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2/b15-14+
SMILES	NC1=CC=C(C=C1)\N=N\C1=CC=CC=C1
InChI Key	QPQKUYVSJWQSDY-CCEZHUSRSA-N
Molecular Formula	C12H11N3
Exact Mass	197.095 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU242805
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T10:04:41.425304
MetadataModified	2025-02-08T19:11:21.230185
MetadataPublished	2019-04-05

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
57X2AH42T1	FDA SRS
15171641	PubChem: Thomson Pharma
25548-34-9	ACToR
60-09-3	ACToR
921176	eMolecules
SCHEMBL208182	SureChEMBL
20109406	NMRShiftDB
MCULE-4105102847	Mcule
46984	Brenda
ZINC000018060741	ZINC
CB0380940	ChemicalBook
136377	Brenda
141674	Brenda
J2.498.412E	Nikkaji
DTXSID6024460	EPA CompTox Dashboard
TABBAD	CCDC
J2.337J	Nikkaji
J485.147A	Nikkaji
C19187	KEGG Ligand
233869	ChEBI
CHEMBL83761	ChEMBL
The data in this table is sourced from UniChem at EBI.