Spectrum CCMSLIB00000566778 for Piperyline

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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
C16H17NO3
271.12084340399997
O=C(C=CC=CC1=CC=C2OCOC2=C1)N3CCCC3
InChI=1S/C16H17NO3/c18-16(17-9-3-4-10-17)6-2-1-5-13-7-8-14-15(11-13)20-12-19-14/h1-2,5-8,11H,3-4,9-10,12H2/b5-1+,6-2+
GQIJYUMTOUBHSH-IJIVKGSJSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Lysate
qTof
271.121
0
f.amelnik/20150910_Mattress_dust_mzXML_according_to_metadata/1750.D_RD9_01_7072.mzXML;
MS2
GNPS-LIBRARY
amelnik, AMelnik, PDorrestein
positive
2.3593746570736314
0.7524729738257455
272.12
[M+H]+
32.38793179467105 ppm
-0.008813403999965885 Da