Spectrum VF-NPL-LTQ000404 for CMPF

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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/C12H16O5/c1-3-4-8-7(2)11(12(15)16)9(17-8)5-6-10(13)14/h3-6H2,1-2H3,(H,13,14)(H,15,16)
C12H16O5
240.09977361199998
O=C(O)C1=C(OC(=C1C)CCC)CCC(=O)O
WMCQWXZMVIETAO-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35
EXPO_A10_10ppm_NEG_iTree_3.raw
negative
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.12419187830188225
0.1791710069448112
239.14258089932528
M-H
209.4285640681338 ppm
0.05008328732529321 Da