Spectrum VF-NPL-QEHF000385 for benzoin

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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/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H
C14H12O2
212.083729624
O=C(C=1C=CC=CC1)C(O)C=2C=CC=CC2
ISAOCJYIOMOJEB-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35HCD
120_45_POS_QEHF_170.raw
8
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.5513189746362936
0.6390910309271175
213.0910034179688
[M+H]+
3.2671770277785552 ppm
-6.962060311934692E-4 Da