Spectrum VF-NPL-QEHF001168 for N-acetyl-O-methyltyrosine

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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/C12H15NO4/c1-8(14)13-11(12(15)16)7-9-3-5-10(17-2)6-4-9/h3-6,11H,7H2,1-2H3,(H,13,14)(H,15,16)
C12H15NO4
237.10010796
O=C(O)C(N=C(O)C)CC1=CC=C(OC)C=C1
HRUASHPCEMXOMR-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35HCD
MX_C1_233_p12_E05_POS_QEHF_368.raw
10
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
2.5739514244267667
0.4651672233936098
238.1073760986328
[M+H]+
2.947667471248632 ppm
-7.01861367190304E-4 Da