Spectrum VF-NPL-QEHF027451 for NEROL

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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/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7-
C10H18O
154.135765196
OCC=C(C)CCC=C(C)C
GLZPCOQZEFWAFX-YFHOEESVSA-N

Mass Spectral Metadata

NameValue
35HCD
NP_UC_2605_p8_E07_8.raw
9
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
2.6125468510623557
0.4774155020569435
172.1695861816406
[M+NH4]+
27.64143461652295 ppm
-0.004759014359393632 Da