Dataset

Trinitrotoluene

This MassBank record with Accession MSBNK-UFZ-UA004205 contains the MS2 mass spectrum of Trinitrotoluene with the InChIkey SPSSULHKWOKEEL-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3
SMILES	CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChI Key	SPSSULHKWOKEEL-UHFFFAOYSA-N
Molecular Formula	C7H5N3O6
Exact Mass	227.018 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-UFZ-UA004205
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T21:43:20.133709
MetadataModified	2025-02-09T19:45:06.292465
MetadataPublished	2014-06-24
Related Molecule

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
8376	PubChem
PD008508	ProbesDrugs
15196116	PubChem: Thomson Pharma
H43RF5TRM5	FDA SRS
118-96-7	ACToR
2,4,6-trinitrotoluene	Atlas
975148	eMolecules
ZINC000014880028	ZINC
136977	Brenda
MCULE-8164226079	Mcule
46053	ChEBI
SCHEMBL20676	SureChEMBL
TNL	PDBe
CHEMBL1236345	ChEMBL
DB01676	DrugBank
C16391	KEGG Ligand
CB0487625	ChemicalBook
3529	Brenda
HMDB0245483	Human Metabolome Database
DTXSID7024372	EPA CompTox Dashboard
ZZZMUC	CCDC
The data in this table is sourced from UniChem at EBI.