Dataset

4-NITROBENZYL ALCOHOL

This MassBank record with Accession MSBNK-Fac_Eng_Univ_Tokyo-JP011112 contains the MS mass spectrum of 4-NITROBENZYL ALCOHOL with the InChIkey JKTYGPATCNUWKN-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C7H7NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4,9H,5H2
SMILES	OCc(c1)ccc(c1)[N+1]([O-1])=O
InChI Key	JKTYGPATCNUWKN-UHFFFAOYSA-N
Molecular Formula	C7H7NO3
Exact Mass	153.043 g/mol

Data and Resources

4-NITROBENZYL ALCOHOLHTML
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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc-sa/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fac_Eng_Univ_Tokyo-JP011112
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T15:55:23.627415
MetadataModified	2024-01-11T15:55:23.799549
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
69275	PubChem
14843040	PubChem: Thomson Pharma
619-73-8	ACToR
185532-82-5	ACToR
41214	ChEBI
HMDB0246534	Human Metabolome Database
MCULE-2487170035	Mcule
SCHEMBL114620	SureChEMBL
20037768	NMRShiftDB
XAZCEI	CCDC
86BTJ68Y9M	FDA SRS
ZINC000000157462	ZINC
DTXSID1052298	EPA CompTox Dashboard
41214	Rhea
20018	Brenda
6451	Brenda
MTBLC41214	Metabolights
21663	Brenda
CB2150008	ChemicalBook
32373	Brenda
134126	Brenda
31990	Brenda
109329	Brenda
BPN	PDBe
CHEMBL153580	ChEMBL
529780	eMolecules
The data in this table is sourced from UniChem at EBI.