Spectrum VF-NPL-QTOF009038 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
HRUASHPCEMXOMR-UHFFFAOYSA-N
C12H15NO4
237.10010796
O=C(O)C(N=C(O)C)CC1=CC=C(OC)C=C1
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)

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
negative
20 V
MX_C1_233
1.747 minutes
2.5019585486034286
0.709501632387903
236.0931
[M-H]-
1.135314839698297 ppm
2.68039999980374E-4 Da