Spectrum VF-NPL-LTQ000131 for abietic 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/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1
C20H30O2
302.2245802
O=C(O)C1(C)CCCC2(C)C3C(C=C(CC3)C(C)C)=CCC12
RSWGJHLUYNHPMX-ONCXSQPRSA-N

Mass Spectral Metadata

NameValue
35
120_31_iTree_NEG_06262014_13.raw
negative
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
1.1974299653800011
0.7440050691791013
301.29138901654414
M-H
245.8909190400904 ppm
0.07408481654414345 Da