Spectrum VF-NPL-LTQ000173 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
ESI Ion Max
35
120_45_POS_iTree_02.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
0.0
NaN
212.83313496907553
[M+H]+
1214.8703018542637 ppm
-0.25856465492447 Da