Spectrum CCMSLIB00005436072 for butyrolactone II

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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
87414-44-6
InChI=1S/C19H16O7/c1-25-18(24)19(10-11-2-6-13(20)7-3-11)15(16(22)17(23)26-19)12-4-8-14(21)9-5-12/h2-9,20-22H,10H2,1H3/t19-/m1/s1
C19H16O7
356.089602852
O=C1OC(C(=O)OC)(C(=C1O)C=2C=CC(O)=CC2)CC3=CC=C(O)C=C3
AEKPZNDJHWFONI-LJQANCHMSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Isolated
Ion Trap
357.097
1
f.zhangyi/pure compounds/BL-II_pos-20fold.mzXML;
MS2
GNPS-LIBRARY
William Gerwick, Yi Zhang, zhangyi
positive
1.8375171551790936
0.5210803439841434
356.97
[M+H]+
357.3769560466075 ppm
-0.1275728519999575 Da