Spectrum KO000123 for Azelaate

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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/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)
BDJRBEYXGGNYIS-UHFFFAOYSA-N
C9H16O4
188.104858992
O=C(O)CCCCCCCC(=O)O

Mass Spectral Metadata

NameValue
KO000123
2016.01.19 (Created 2007.07.07, modified 2011.05.10)
Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
CC BY-NC-SA
KEIO_ID A063
188.10486
API3000, Applied Biosystems
LC-ESI-QQ
MS2
10 V
negative
0.15154765887517221
0.055961908982887554
187
[M-H]-
521.8341818182553 ppm
-0.09758299200001375 Da