Spectrum PM013901 for 1-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
354.1
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-16(15(23)24)6-11(19)14(22)12(20)7-16/h1-5,11-12,14,17-20,22H,6-7H2,(H,23,24)/b4-2+/t11-,12-,14-,16+/m1/s1
GWTUHAXUUFROTF-JUHZACGLSA-N
C16H18O9
354.095082156
O=C(O)C1(OC(=O)C=CC2=CC=C(O)C(O)=C2)CC(O)C(O)C(O)C1

Mass Spectral Metadata

NameValue
353
PM013901
Zhang Y, Shi P, Qu H, & Cheng Y
Copyright(C) 2012 Plant Science Center, RIKEN
H2O/CH3CN/HCOOH
QIT
LCQ Deca Xpplus
40%
ESI
negative
Erigeron breviscapus
[M-H]-
MS2
0.3658189761682614
0.3329827819528197
[M-H]-
248.74265155807137 ppm
-0.08780615599999919 Da