Spectrum MoNA016355 for FA 16:0-d3

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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)/i1D3
IPCSVZSSVZVIGE-FIBGUPNXSA-N
C16H32O2
259.259060502
[H]C([H])([H])CCCCCCCCCCCCCCC(=O)O

Mass Spectral Metadata

NameValue
2.329
Uri Keshet, Raquel Cumeras, Tong Shen, Oliver Fiehn
0eV
Agilent 6530
LC-ESI-QTOF
Waters Acquity CSH C18 2.1x100mm 1.7 μm Column
Waters Acquity VanGuard CSH C18 1.7 μm Pre-column
MS2
Liquid Chromatography (LC)
Electrospray Ionization (ESI)
UCDmix_QTOF_NEG.msp
negative
0.08362316560891174
0.03805854279597188
258.1761
[M-H]-
293.15069055579283 ppm
-0.07568450200000143 Da