Dataset

Histidine

This MassBank record with Accession MSBNK-Washington_State_Univ-BML01094 contains the MS2 mass spectrum of Histidine with the InChIkey HNDVDQJCIGZPNO-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)
SMILES	C1=C(NC=N1)CC(C(=O)O)N
InChI Key	HNDVDQJCIGZPNO-UHFFFAOYSA-N
Molecular Formula	C6H9N3O2
Exact Mass	155.069 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-Washington_State_Univ-BML01094
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T22:16:46.252670
MetadataModified	2025-02-09T20:11:26.720195
MetadataPublished	2016-01-19
Related Molecule

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
C00768	KEGG Ligand
27570	ChEBI
QU6SDF3Q03	FDA SRS
ADAVUW	CCDC
81938	BindingDB
HMDB0250763	Human Metabolome Database
J1.290D	Nikkaji
15741	Brenda
CB2177472	ChemicalBook
MTBLC27570	Metabolights
6510	Brenda
MCULE-6787534916	Mcule
SCHEMBL3258	SureChEMBL
20025081	NMRShiftDB
10016969	NMRShiftDB
773	PubChem
3651426	PubChem
PD094120	ProbesDrugs
15120226	PubChem: Thomson Pharma
184709-11-3	ACToR
96185-91-0	ACToR
57644999	PubChem: Thomson Pharma
712832	eMolecules
27520527	eMolecules
518165	eMolecules
The data in this table is sourced from UniChem at EBI.