Spectrum CCMSLIB00000845283 for NCGC00180483-02!7-hydroxy-3-(2-hydroxypropyl)-5-methylisochromen-1-one

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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
n/a
n/a
InChI=1S/C13H14O4/c1-7-3-9(15)5-12-11(7)6-10(4-8(2)14)17-13(12)16/h3,5-6,8,14-15H,4H2,1-2H3
C13H14O4
234.089208928
O=C1OC(=CC=2C1=CC(O)=CC2C)CC(O)C
QTIXOFRUBMRMTF-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
234.089
1
positive
E8_RE8_01_2942.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
2.5996305983971735
0.5411363884942177
235.096
[M+H]+
5.014666349072861 ppm
-0.0011789280000016333 Da