Spectrum VF-NPL-LTQ001080 for (2R)-7-hydroxy-8-(2-hydroxyethyl)-5-methoxy-2-methyl-2,3-dihydrochromen-4-one

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  • Originally submitted to the Vaniya/Fiehn Natural Products 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
InChI=1S/C13H16O5/c1-7-5-10(16)12-11(17-2)6-9(15)8(3-4-14)13(12)18-7/h6-7,14-15H,3-5H2,1-2H3/t7-/m1/s1
C13H16O5
252.09977361199998
O=C1C=2C(OC)=CC(O)=C(C2OC(C)C1)CCO
MFMBOHMTFYYVAI-SSDOTTSWSA-N

Mass Spectral Metadata

NameValue
35
MX_C1_439_p7_C03_POS_iTree_04.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
1.8458655155950416
0.8400895996861895
275.0850115520198
M-H
87218.54311383567 ppm
23.99251394001982 Da