Spectrum FiehnHILIC002981 for Scopoletin

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  • 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
RODXRVNMMDRFIK-UHFFFAOYSA-N
C10H8O4
192.042258736
O=C1OC=2C=C(O)C(OC)=CC2C=C1
InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3

Mass Spectral Metadata

NameValue
M + 0
15 eV
80
negative
1.088417
35 eV
LC-ESI-QTOF
SCIEX TripleTOF 6600
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
1.4127488452293382
0.4640297038788578
191.0365
[M-H]-
7.942272811592937 ppm
0.001517263999971874 Da