Dataset

Flunitrazepam

This MassBank record with Accession MSBNK-Athens_Univ-AU159502 contains the MS2 mass spectrum of Flunitrazepam with the InChIkey PPTYJKAXVCCBDU-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C16H12FN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3
SMILES	CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=C(F)C=CC=C1
InChI Key	PPTYJKAXVCCBDU-UHFFFAOYSA-N
Molecular Formula	C16H12FN3O3
Exact Mass	313.086 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-AU159502
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T09:50:43.049482
MetadataModified	2024-01-11T09:50:43.202632
MetadataPublished	2015-12-07

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
HMDB0015510	Human Metabolome Database
6165	Brenda
110933	Brenda
ZINC000003812994	ZINC
31622	ChEBI
1202	DrugCentral
DTXSID7023065	EPA CompTox Dashboard
20233880	NMRShiftDB
RO 5-4200	clinicaltrials
N05CD03	clinicaltrials
ROHYPNOL	clinicaltrials
FLUNITRAZEPAM	clinicaltrials
RO-54200	clinicaltrials
RO-5-4200	clinicaltrials
FLUNITRAZEPAM	rxnorm
25878	BindingDB
CAGWUC	CCDC
4360	Guide to Pharmacology
4193	Guide to Pharmacology
3380	PubChem
PD009482	ProbesDrugs
620X0222FQ	FDA SRS
15494069	PubChem: Thomson Pharma
SCHEMBL44169	SureChEMBL
PA164781320	PharmGKB
1622-62-4	ACToR
538506	eMolecules
DB01544	DrugBank
CHEMBL13280	ChEMBL
The data in this table is sourced from UniChem at EBI.