Dataset

1H-Benzotriazole

This MassBank record with Accession MSBNK-Athens_Univ-AU405002 contains the MS2 mass spectrum of 1H-Benzotriazole with the InChIkey QRUDEWIWKLJBPS-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)
SMILES	N1N=C2C=CC=CC2=N1
InChI Key	QRUDEWIWKLJBPS-UHFFFAOYSA-N
Molecular Formula	C6H5N3
Exact Mass	119.048 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-sa/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU405002
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T09:41:52.624962
MetadataModified	2024-01-11T09:41:52.790081
MetadataPublished	2015-12-08

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
CHEMBL84963	ChEMBL
480215	eMolecules
DTXSID6020147	EPA CompTox Dashboard
BENZOTRIAZOLE	rxnorm
ZINC000000332008	ZINC
15218870	PubChem: Thomson Pharma
36293	BindingDB
CB4467102	ChemicalBook
89456	Brenda
136745	Brenda
51473	Brenda
50234613	BindingDB
J259.309B	Nikkaji
J4.709K	Nikkaji
MCULE-2848618742	Mcule
75331	ChEBI
30096608	NMRShiftDB
BZTRAZ	CCDC
SCHEMBL8956	SureChEMBL
HMDB0244873	Human Metabolome Database
16361286	PubChem: Thomson Pharma
7220	PubChem
27556-51-0	ACToR
273-02-9	ACToR
115773-98-3	ACToR
86110UXM5Y	FDA SRS
0CT	PDBe
The data in this table is sourced from UniChem at EBI.