Dataset

TRIACETIN

This MassBank record with Accession MSBNK-Fac_Eng_Univ_Tokyo-JP005840 contains the MS mass spectrum of TRIACETIN with the InChIkey URAYPUMNDPQOKB-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C9H14O6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h9H,4-5H2,1-3H3
SMILES	CC(=O)OCC(COC(C)=O)OC(C)=O
InChI Key	URAYPUMNDPQOKB-UHFFFAOYSA-N
Molecular Formula	C9H14O6
Exact Mass	218.079 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc-sa/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fac_Eng_Univ_Tokyo-JP005840
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T15:56:27.440187
MetadataModified	2024-01-11T15:56:27.599540
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
TRIACETIN	rxnorm
ENZACTIN	clinicaltrials
LMGL03012615	LipidMaps
3624	DrugCentral
DTXSID3026691	EPA CompTox Dashboard
ZINC000001530705	ZINC
HY-B0896	MedChemExpress
DB16005	DrugBank
TRIACETIN	clinicaltrials
30751	Brenda
100643	Brenda
HMDB0029592	Human Metabolome Database
13006	Brenda
130723	Brenda
97252	Brenda
CB7441695	ChemicalBook
2765	Brenda
9661	Rhea
MTBLC9661	Metabolights
XHX3C3X673	FDA SRS
PD001722	ProbesDrugs
102-76-1	ACToR
5541	PubChem
14773481	PubChem: Thomson Pharma
XAQFUS	CCDC
J5.010E	Nikkaji
10016828	NMRShiftDB
MCULE-6622854116	Mcule
9661	ChEBI
SCHEMBL3870	SureChEMBL
490992	eMolecules
CHEMBL1489254	ChEMBL
The data in this table is sourced from UniChem at EBI.