Spectrum VF-NPL-LTQ006770 for Nonic 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/C9H16O4/c1-2-3-4-5-7(9(12)13)6-8(10)11/h7H,2-6H2,1H3,(H,10,11)(H,12,13)/t7-/m1/s1
C9H16O4
188.104858992
O=C(O)CC(C(=O)O)CCCCC
FNZSVEHJZREFPF-SSDOTTSWSA-N

Mass Spectral Metadata

NameValue
35
NP_C2_402_p4_A03_POS_iTree_08.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.5938837101434935
0.5405762490272904
227.00063903808595
M-H
175783.8930109401 ppm
39.903056046085936 Da