Dataset

Crystal violet

This MassBank record with Accession MSBNK-Fiocruz-FIO00349 contains the MS2 mass spectrum of Crystal violet with the InChIkey LGLFFNDHMLKUMI-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C25H30N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18H,1-6H3/q+1
SMILES	CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C
InChI Key	LGLFFNDHMLKUMI-UHFFFAOYSA-N
Molecular Formula	[C25H30N3]+
Exact Mass	372.244 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00349
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T16:36:50.294264
MetadataModified	2024-01-11T16:36:50.474331
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
PD010044	ProbesDrugs
3GVJ31T6YY	FDA SRS
SCHEMBL94116	SureChEMBL
14828926	PubChem: Thomson Pharma
14755472	PubChem: Thomson Pharma
MCULE-8035197748	Mcule
3468	PubChem
77181	ChEBI
20053295	NMRShiftDB
30095504	NMRShiftDB
ZINC000013763987	ZINC
4138	DrugCentral
PA449755	PharmGKB
HMDB0014550	Human Metabolome Database
DB00406	DrugBank
CHEMBL459265	ChEMBL
CVI	PDBe
GENTIAN VIOLET CATION	rxnorm
GENTIAN VIOLET	rxnorm
METHYLROSANILINIUM CHLORIDE	clinicaltrials
GENAPAX	clinicaltrials
CEXNIC	CCDC
J301.872E	Nikkaji
J1.850C	Nikkaji
GENTIAN VIOLET	clinicaltrials
50052802	BindingDB
DTXSID10873000	EPA CompTox Dashboard
The data in this table is sourced from UniChem at EBI.