Spectrum VF-NPL-QEHF002546 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
C10H13NO2
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)
179.094628656
OC1=CC=C(C=C1)CCN=C(O)C
ATDWJOOPFDQZNK-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
45HCD
MX_C1_96_p5_F07_NEG_QEHF_106.raw
11
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
1.543797673772657
0.31472195616004156
178.08734130859378
[M-H]-
0.06371820784957259 ppm
-1.1347406228878754E-5 Da