Spectrum VF-NPL-QEHF000401 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
45HCD
120_5_NEG_QEHF_22.raw
11
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
1.2921547989733992
0.25587953342004033
255.23300170898443
[M-H]-
0.18588890979691378 ppm
4.7444984431876946E-5 Da