Dataset

THUJONE; EI-B; MS

This MassBank record with Accession MSBNK-Fac_Eng_Univ_Tokyo-JP006608 contains the MS mass spectrum of THUJONE with the InChIkey USMNOWBWPHYOEA-MRTMQBJTSA-N.

Chemical Information

molecular Image

InChI	InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8-,10+/m1/s1
SMILES	CC(C)C(C2)(C1)C([H])1C([H])(C)C(=O)2
InChI Key	USMNOWBWPHYOEA-MRTMQBJTSA-N
Molecular Formula	C10H16O
Exact Mass	152.120 g/mol

Data and Resources

THUJONEHTML

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Related Molecule ⌄

(1S,4R,5R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one

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-JP006608
Version
Author
Maintainer
Language
MetadataPublished	2016-01-19
Related Molecule	(1S,4R,5R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
CHEBI:9577	chebi
LMPR0102120019	lipidmaps
CHEMBL1444078	chembl
122447	surechembl
261491	pubchem
R0SQ9G0DU5	fdasrs
PD048331	probes_and_drugs
ZURSOX	CCDC
103968	brenda
90202	brenda
HMDB0036115	hmdb
Molport-001-793-638	molport
The data in this table is sourced from UniChem at EBI.