Spectrum FIO00623 for Chlorogenic 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
Natural Product; Phenylpropanoids
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
CWVRJTMFETXNAD-JUHZACGLSA-N
C16H18O9
354.095082156
O=C(O)C1(O)CC(O)C(O)C(OC(=O)C=CC2=CC=C(O)C(O)=C2)C1

Mass Spectral Metadata

NameValue
FIO00623
2016.01.19 (Created 2014.10.02)
Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
CC BY-NC
(c) Research Center Rene Rachou (FIOCRUZ, Brazil)
[Raw Data] CBA08_Chlorogenic-aci_neg_10eV_1-1_01_216.txt
354.09508
maXis (Bruker Daltonics)
LC-ESI-QTOF
MS2
4500 V
10 eV
Nitrogen
8 l/min
200 C
CID
ESI
2.0 bar
Shimadzu Shim-Pack C18 2.2um
40 C
5-100%B in 12min
200ul/min
0.1% formic acid in water
Acetonitrile
local
Mass++ 2.7.2
negative
1.1919888913510106
0.6125611153884413
[M-H]-
353.087806156
0.0 ppm
0.0 Da