Spectrum MoNA038783 for VITAMIN K4

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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
RYWSYCQQUDFMAU-UHFFFAOYSA-N
C15H14O4
258.089208928
O=C(OC1=CC(=C(OC(=O)C)C=2C=CC=CC12)C)C
InChI=1S/C15H14O4/c1-9-8-14(18-10(2)16)12-6-4-5-7-13(12)15(9)19-11(3)17/h4-8H,1-3H3

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QFT
Thermo Q Exactive HF
C15H14O4
positive
HCD (NCE 20-30-40%)
Sonnenburg Lab MS2 Library HILIC positive method
Sonnenburg_Lab_QE_MS2_Spectra.msp
2.022218137034553
0.5888834222775567
276.1230319
[M+NH4]+
17.227929040527965 ppm
-0.00475702800002864 Da