Spectrum VF-NPL-QEHF006253 for 3-O-Feruloylquinic 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/C17H20O9/c1-25-12-6-9(2-4-10(12)18)3-5-14(20)26-13-8-17(24,16(22)23)7-11(19)15(13)21/h2-6,11,13,15,18-19,21,24H,7-8H2,1H3,(H,22,23)/b5-3+/t11-,13-,15-,17+/m1/s1
C17H20O9
368.11073222
O=C(OC1CC(O)(C(=O)O)CC(O)C1O)C=CC2=CC=C(O)C(OC)=C2
RAGZUCNPTLULOL-KJJWLSQTSA-N

Mass Spectral Metadata

NameValue
35HCD
MX_C2_436_p11_D09_POS_QEHF_186.raw
16
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.581374495058199
0.5719682586221532
386.1445617675781
[M+NH4]+
12.302264209400677 ppm
-0.004750452421887985 Da