Spectrum VF-NPL-LTQ000176 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
35
120_45_NEG_iTree_02.raw
negative
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.9812710598715162
0.8931914106487459
211.07738408175382
[M-H]-
4.408135707470705 ppm
9.304577538102876E-4 Da