Spectrum VF-NPL-QEHF011030 for Beta-Caryophyllene Alcohol

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  • Originally submitted to the Vaniya/Fiehn Natural Products Library

Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
InChI=1S/C15H26O/c1-13(2)9-12-11(13)5-8-14(3)6-4-7-15(12,16)10-14/h11-12,16H,4-10H2,1-3H3
C15H26O
222.198365452
OC12CCCC(C)(CCC3C1CC3(C)C)C2
FUQAYSQLAOJBBC-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
45HCD
NP_C2_117_p1_C11_POS_QEHF_2078.raw
14
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.172216651998204
0.7111973697815096
223.20562744140622
[M+H]+
3.1720104993982026 ppm
-7.080105937689041E-4 Da