Spectrum VF-NPL-LTQ001705 for 3-hydroxy-1-(4-hydroxyphenyl)propan-1-one

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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/C9H10O3/c10-6-5-9(12)7-1-3-8(11)4-2-7/h1-4,10-11H,5-6H2
C9H10O3
166.06299417999998
O=C(C1=CC=C(O)C=C1)CCO
LTEPZFZSPZASKJ-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
M-H
12219.7751888109 ppm
35
MX_C1_93_p12_H07_POS_iTree_02.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.0
NaN
167.0976134509575
2.041895270957525 Da