Spectrum VF-NPL-QEHF002548 for N-acetyltyramine

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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/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12)
C10H13NO2
179.094628656
OC1=CC=C(C=C1)CCN=C(O)C
ATDWJOOPFDQZNK-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35HCD
MX_C1_96_p5_F07_POS_QEHF_104.raw
8
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
1.5150199528569195
0.3023608512561233
180.1018981933594
[M+H]+
3.8892574016204935 ppm
-7.004626405944236E-4 Da