Spectrum VF-NPL-QEHF027444 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
65HCD
NP_UC_2605_p8_E07_9.raw
11
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.5983089199679843
0.7440238160633108
153.12847900390622
[M-H]-
0.06655910023124897 ppm
-1.0192093782279699E-5 Da