Spectrum CCMSLIB00000081756 for 5-O-Caffeoylquinic acid methyl ester

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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
123483-19-2
InChI=1S/C17H20O9/c1-25-16(23)17(24)7-12(20)15(22)13(8-17)26-14(21)5-3-9-2-4-10(18)11(19)6-9/h2-6,12-13,15,18-20,22,24H,7-8H2,1H3/b5-3+/t12-,13-,15-,17?/m1/s1
C17H20O9
368.11073222
O=C(OC1CC(O)(C(=O)OC)CC(O)C1O)C=CC2=CC=C(O)C(O)=C2
MZNIJRAPCCELQX-MHYYFZQMSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Isolated
qTof
368.111
1
gnps_5_O_caffeoylquinic_acid_methyl_ester_pos_MplusH.mgf
MS2
GNPS-LIBRARY
rsilva, Denise Silva, Norberto Lopes
positive
0.5553955793517333
0.4006332240311992
369.1
[M+H]+
50.66979138435659 ppm
-0.01870221999996602 Da