RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0204099
RefMet name	Arborine
Systematic name	2-benzyl-1-methyl-1,4-dihydroquinazolin-4-one
Synonyms	PubChem Synonyms
Exact mass	250.110613 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C16H14N2O	View other entries in RefMet with this formula
Molecular descriptors
Molfile	44344 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	XVPZRKIQCKKYNE-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	Cn1c2ccccc2c(=O)nc1Cc1ccccc1 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Anthranilic acid alkaloids
Sub Class	Quinazoline alkaloids
Distribution of Arborine in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Arborine
External Links
Pubchem CID	63123
ChEBI ID	2803
HMDB ID	HMDB0030351
Chemspider ID	56807
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)