Spectrum VF-NPL-LTQ000217 for Palmitic Acid

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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/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)
C16H32O2
256.240230264
O=C(O)CCCCCCCCCCCCCCC
IPCSVZSSVZVIGE-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
69632.62652508038 ppm
35
120_5_iTree_POS_08222014_04.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.0
NaN
274.335667329676
M-H
19.102713065676028 Da