Dataset

Phthalic anhydride

This MassBank record with Accession MSBNK-Fiocruz-FIO00302 contains the MS2 mass spectrum of Phthalic anhydride with the InChIkey LGRFSURHDFAFJT-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H
SMILES	O=c(o1)c(c2)c(ccc2)c(=O)1
InChI Key	LGRFSURHDFAFJT-UHFFFAOYSA-N
Molecular Formula	C8H4O3
Exact Mass	148.016 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00302
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T16:40:35.675733
MetadataModified	2024-01-11T16:40:35.862178
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
DTXSID2021159	EPA CompTox Dashboard
ZINC000008100883	ZINC
144094	Brenda
CB7414905	ChemicalBook
35692	Brenda
6811	PubChem
UVL263I5BJ	FDA SRS
15243070	PubChem: Thomson Pharma
39363-63-8	ACToR
68411-80-3	ACToR
85-44-9	ACToR
J4.919K	Nikkaji
HMDB0256501	Human Metabolome Database
PHTHAO	CCDC
MCULE-5260748273	Mcule
SCHEMBL220	SureChEMBL
21071	NMRShiftDB
CHEMBL1371297	ChEMBL
36605	ChEBI
479876	eMolecules
The data in this table is sourced from UniChem at EBI.