Dataset

amitriptyline_BTP_M3

This MassBank record with Accession MSBNK-UoB-XB000302 contains the MS2 mass spectrum of amitriptyline_BTP_M3 with the InChIkey PHVGLTMQBUFIQQ-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3
SMILES	CNCCC=C1C2=CC=CC=C2CCC3=CC=CC=C31
InChI Key	PHVGLTMQBUFIQQ-UHFFFAOYSA-N
Molecular Formula	C19H21N
Exact Mass	263.167 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-UoB-XB000302
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T22:09:25.594894
MetadataModified	2025-02-09T19:56:13.092358
MetadataPublished	2023-05-03

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
4543	PubChem
14799043	PubChem: Thomson Pharma
60027264	NMRShiftDB
PD009970	ProbesDrugs
PA450657	PharmGKB
LSM-4039	LINCS
SCHEMBL34527	SureChEMBL
72-69-5	ACToR
BL03SY4LXB	FDA SRS
21B	PDBe
11504	Brenda
75635	Brenda
145062	Brenda
HMDB0014680	Human Metabolome Database
145976	Brenda
nortriptyline	DailyMed
MTBLC7640	Metabolights
C07274	KEGG Ligand
DB00540	DrugBank
CHEMBL445	ChEMBL
7640	ChEBI
2404	Guide to Pharmacology
NORTRIPTYLINE	rxnorm
NORTRIPTYLINE HYDROCHLORIDE	rxnorm
PAMELOR	rxnorm
PAMELOR	clinicaltrials
NORTRILEN	clinicaltrials
NORTRIPTYLINE	clinicaltrials
NORTRIPTYLINE HYDROCHLORIDE	clinicaltrials
AVENTYL	clinicaltrials
DTXSID9023384	EPA CompTox Dashboard
1971	DrugCentral
ZINC000001530741	ZINC
J5.253A	Nikkaji
112777	BindingDB
NORTRIPTYLINE	DailyMed
CB1317147	ChemicalBook
The data in this table is sourced from UniChem at EBI.