Spectrum FiehnHILIC000108 for 4-Methylumbelliferyl acetate

Rating: (*)★(*)★(*)★(*)★(*)★
  • Originally submitted to the Fiehn Lab HILIC 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
HXVZGASCDAGAPS-UHFFFAOYSA-N
C12H10O4
218.0579088
O=C1OC=2C=C(OC(=O)C)C=CC2C(=C1)C
InChI=1S/C12H10O4/c1-7-5-12(14)16-11-6-9(15-8(2)13)3-4-10(7)11/h3-6H,1-2H3

Mass Spectral Metadata

NameValue
M + 0
106
positive
HCD (NCE 20-30-40%)
1.0629
LC-ESI-QFT
Thermo Q Exactive HF
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
0.5545139231951981
0.18510129496229974
219.065
[M+H]+
4.011594732200513 ppm
-8.788000000095053E-4 Da