Dataset

Crystal violet

This MassBank record with Accession MSBNK-Fiocruz-FIO00347 contains the MS2 mass spectrum of Crystal violet with the InChIkey LGLFFNDHMLKUMI-UHFFFAOYSA-N.

Chemical Info

molecular Image
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

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00347
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T16:37:27.858784
MetadataModified 2024-01-11T16:37:28.048221
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
14755472 PubChem: Thomson Pharma
14828926 PubChem: Thomson Pharma
SCHEMBL94116 SureChEMBL
ZINC000013763987 ZINC
4138 DrugCentral
HMDB0014550 Human Metabolome Database
PA449755 PharmGKB
30095504 NMRShiftDB
MCULE-8035197748 Mcule
77181 ChEBI
3468 PubChem
20053295 NMRShiftDB
DB00406 DrugBank
CHEMBL459265 ChEMBL
CVI PDBe
J301.872E Nikkaji
CEXNIC CCDC
GENTIAN VIOLET clinicaltrials
GENAPAX clinicaltrials
DTXSID10873000 EPA CompTox Dashboard
J1.850C Nikkaji
50052802 BindingDB
GENTIAN VIOLET CATION rxnorm
GENTIAN VIOLET rxnorm
METHYLROSANILINIUM CHLORIDE clinicaltrials
The data in this table is sourced from UniChem at EBI.