Spectrum FiehnHILIC002987 for Sinapyl alcohol

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  • Originally submitted to the Fiehn Lab HILIC 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
LZFOPEXOUVTGJS-ONEGZZNKSA-N
C11H14O4
210.089208928
OC=1C(OC)=CC(C=CCO)=CC1OC
InChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3/b4-3+

Mass Spectral Metadata

NameValue
0.9797333
M + 0
15 eV
70
negative
35 eV
LC-ESI-QTOF
SCIEX TripleTOF 6600
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
0.8723820824780735
0.3510723763214609
209.0646
[M-H]-
82.90704404285496 ppm
-0.017332928000001857 Da