Spectrum CCMSLIB00000081766 for 3-Caffeoylquinic acid

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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
327-97-9
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-KWXNVWGOSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Isolated
qTof
354.095
1
gnps_3_caffeoylquinic_acid_neg.mgf
MS2
GNPS-LIBRARY
rsilva, Denise Silva, Norberto Lopes
negative
0.6300861445587914
0.9090221560878149
353.1
[M-H]-
34.53368450870446 ppm
0.012193844000023546 Da