Spectrum FiehnHILIC001153 for Dihydrocoumarin

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
VMUXSMXIQBNMGZ-UHFFFAOYSA-N
C9H8O2
148.052429496
O=C1OC=2C=CC=CC2CC1
InChI=1S/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6H2

Mass Spectral Metadata

NameValue
M + 0
negative
HCD (NCE 20-30-40%)
1.402917
172
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)
0.9163619036197315
0.3687711583442826
147.0442
[M-H]-
6.484417610639313 ppm
-9.534960000223691E-4 Da