Spectrum VF-NPL-QEHF001180 for feruloyltyramine

Rating: (*)★(*)★(*)★(*)★(*)☆
  • 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/C18H19NO4/c1-23-17-12-14(4-8-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-9,12,20-21H,10-11H2,1H3,(H,19,22)/b9-5+
C18H19NO4
313.13140808800006
OC(=NCCC1=CC=C(O)C=C1)C=CC2=CC=C(O)C(OC)=C2
NPNNKDMSXVRADT-WEVVVXLNSA-N

Mass Spectral Metadata

NameValue
35HCD
MX_C1_252_p2_C04_NEG_QEHF_06.raw
17
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
2.5812667286267117
0.4727953654978787
312.1241149902344
[M-H]-
0.05477873983776365 ppm
-1.7097765692142275E-5 Da