Spectrum VF-NPL-LTQ006188 for 2-Hydroxy-5 (6)Epoxy-Tetrahydrocaryophyllene

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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
C15H26O2
InChI=1S/C15H26O2/c1-13(2)9-11-10(13)5-8-15(4)12(17-15)6-7-14(11,3)16/h10-12,16H,5-9H2,1-4H3
238.193280072
OC1(C)CCC2OC2(C)CCC3C1CC3(C)C
KGYCKUADVHYVLM-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35
NP_C1_245_p4_D09_NEG_iTree_13.raw
negative
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.6794667715775115
0.9802633418037099
237.0846623686171
[M-H]-
427.44942827779755 ppm
-0.10134170338290005 Da