Spectrum VF-NPL-QEHF011315 for CHLOROGENIC ACID

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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/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
C16H18O9
354.095082156
O=C(O)C1(O)CC(O)C(O)C(OC(=O)C=CC2=CC=C(O)C(O)=C2)C1
CWVRJTMFETXNAD-JUHZACGLSA-N

Mass Spectral Metadata

NameValue
45HCD
NP_C2_255_p10_G03_POS_QEHF_2254.raw
19
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.869865982473167
0.6749756896674941
393.0582275390625
[M+K]+
343.8539317283529 ppm
-0.1351546169374842 Da