Chemical fact sheet: Chlorogenic acid

The BCDB-database is not an authoritative database. This sheet collates data stored for chemical entry chlorogenic acid and its related chemical compound entries 5-O-caffeoylquinic acid .

Chlorogenic acid

Basics

Category
Hydroxycinnamic & hydroxybenzoic acid derivatives & other organic acid derivatives
IUPAC-name
(1S,3R,4R,5R)-3-(((E)-3-(3,4-dihydroxyphenyl)acryloyl)oxy)-1,4,5-trihydroxycyclohexane-1-carboxylic acid
Formula
C16H18O9
Exact mass
354.09510 g/mol
Molecular weight
354.30000 g/mol
Structure
Chemical structure of chlorogenic acid
Figure 1.1: Chemical structure of chlorogenic acid

Sources

In summary, the chemical chlorogenic acid has been analyzed from following sources:

Achillea millefolium  L.
1st 2nd 3rd
Allium flavum subsp. flavum  L.
1st 2nd 3rd 4th
Aronia melanocarpa  (Michx.) Elliott.
1st
Aronia melanocarpa 'Galicjanka'
1st 2nd
Calendula arvensis  L.
1st
Calendula suffruticosa subsp. lusitanica
1st
Calluna vulgaris  (L.) Hull
1st
Helianthus annuus  L.
1st 2nd 3rd
Hypericum perforatum  L.
1st
Morus alba  L.
1st 2nd
Polygonum tinctorium
1st
Sambucus canadensis 'Johns'
1st 2nd
Sambucus canadensis 'York'
1st 2nd
Tanacetum parthenium  (L.) Sch. Bip.
1st 2nd 3rd
Tanacetum vulgare  L.
1st 2nd 3rd 4th
Taraxacum officinale  G.H. Weber ex F. H. Wigg.
1st
Urtica dioica 'Clone13'
1st 2nd

Note that an analysis result in the database may indicate either presence or lack thereof of a chemical in an analyzed sample.

References

  1. J. Lee, and C. Finn, "Anthocyanins and other polyphenolics in American elderberry (Sambucus canadensis) and European elderberry (S. nigra) cultivars.," Journal of the Science of Food and Agriculture , vol. 87 , no. 14 , pp. 2665-2675 , DOI: 10.1002/jsfa.3029 .
  2. N. Devrnja, B. Anđelković, S. Aranđelović, S. Radulović, M. Soković, D. Krstić-Milošević, M. Ristić, and D. Ćalić, "Comparative studies on the antimicrobial and cytotoxic activities of Tanacetum vulgare L. essentiall oils and methanol extracts.," South African Journal of Botany , vol. 111 , pp. 212–221 , DOI: 10.1016/j.sajb.2017.03.028 .
  3. M. Dias, L. Barros, M. Duenas, E. Pereira, A. Carvalho, M. Oliveira, C. Santos-Buelga, and I. Ferreira, "Chemical composition of wild and commercial Achillea millefolium L. and bioactivity of the methanolic extract, infusion and decoction.," Food Chemistry , vol. 141 , no. 4 , pp. 4152–4160 , DOI: 10.1016/j.foodchem.2013.07.018 .
  4. M. Faustino, D. Pinto, M. Gonçalves, L. Salgueiro, P. Silveira, and A. Silva, "Calendula L. species polyphenolic profile and in vitro antifungal activity.," Journal of Functional Foods , vol. 45 , pp. 254–267 , DOI: 10.1016/j.jff.2018.04.013 .
  5. D. Jedrejek, B. Lis, A. Rolnik, A. Stochmal, and B. Olas, "Comparative phytochemical, cytotoxicity, antioxidant and haemostatic studies of Taraxacum officinale root preparations.," Food and Chemical Toxicology , vol. 126 , pp. 233–247 , DOI: 10.1016/j.fct.2019.02.017 .
  6. H. Kimura, T. Ishihara, M. Michida, S. Ogawa, T. Akihiro, and K. Yokota, "Identification and quantitative analysis of polyphenolic compounds from the indigo plant (Polygonum tinctorium Lour).," Natural Product Research , vol. 28 , no. 7 , pp. 492–495 , DOI: 10.1080/14786419.2013.871719 .
  7. Q. Liang, J. Cui, H. Li, J. Liu, and G. Zhao, "Florets of sunflower (Helianthus annuus L.): potential new sources of dietary fiber and phenolic acids.," Journal of Agricultural and Food Chemistry , vol. 61 , pp. 3435–3443 .
  8. M. Natić, D. Dabić, A. Papetti, M. Fotirić Akšić, V. Ognjanov, M. Ljubojević, and Ž. Tešić, "Analysis and characterisation of phytochemicals in mulberry (Morus alba L.) fruits grown in Vojvodina, North Serbia.," Food Chemistry , vol. 171 , pp. 128–136 , DOI: 10.1016/j.foodchem.2014.08.101 .
  9. J. Oszmiański, and S. Lachowicz, "Effect of the production of dried fruits and juice from chokeberry (Aronia melanocarpa L.) on the content and antioxidative activity of bioactive compounds.," Molecules , vol. 21 , no. 8 , pp. 1098 , DOI: 10.3390/molecules21081098 .
  10. P. Pinelli, F. Ieri, P. Vignolini, L. Bacci, S. Baronti, and A. Romani, "Extraction and HPLC analysis of phenolic compounds in leaves, stalks, and textile fibers of Urtica dioica L.," Journal of Agricultural and Food Chemistry , vol. 56 , pp. 9127–9132 , DOI: 10.1021/jf801552d .
  11. G. Rieger, M. Müller, H. Guttenberger, and F. Bucar, "Influence of altitudinal variation on the content of phenolic compounds in wild populations of Calluna vulgaris, Sambucus nigra, and Vaccinium myrtillus.," Journal of Agricultural and Food Chemistry , vol. 56 , no. 19 , pp. 9080–9086 , DOI: 10.1021/jf801104e .
  12. N. Simin, D. Orcic, D. Cetojevic-Simin, N. Mimica-Dukic, G. Anackov, I. Beara, D. Mitic-Culafic, and B. Bozin, "Phenolic profile, antioxidant, anti-inflammatory and cytotoxic activities of small yellow onion (Allium flavum L. subsp. flavum, Alliaceae)," LWT - Food Science and Technology , vol. 54 , no. 1 , pp. 139–146 , DOI: 10.1016/j.lwt.2013.05.023 .
  13. R. Slimestad, K. Torskangerpoll, H. Nateland, T. Johannessen, and N. Giske, "Flavonoids from black chokeberries, Aronia melanocarpa.," Journal of Food Composition and Analysis , vol. 18 , no. 1 , pp. 61–68 , DOI: 10.1016/j.jfca.2003.12.003 .
  14. E. Tatsis, S. Boeren, V. Exarchou, A. Troganis, J. Vervoort, and I. Gerothanassis, "Identification of the major constituents of Hypericum perforatum by LC/SPE/NMR and/or LC/MS.," Phytochemistry , vol. 68 , no. 3 , pp. 383–393 , DOI: 10.1016/j.phytochem.2006.11.026 .
  15. F. Ye, Q. Liang, H. Li, and G. Zhao, "Solvent effects on phenolic content, composition, and antioxidant activity of etracts from florets of sunflower (Helianthus annuus L.)," Industrial Crops and Products , vol. 76 , pp. 574–581 , DOI: 10.1016/j.indcrop.2015.07.063 .
  16. G. Zengin, A. Cvetanonović, U. Gašić, A. Stupar, G. Bulut, I. Şenkardes, A. Dogan, K. Sinan, Z. Aumeeruddy-Elalfi, A. Aktumsek, and M. Mahomoodally, "Modern and traditional extraction techniques affect chemical composition and bioactivity of Tanacetum parthenium (L.) Sch. Bip.," Industrial Crops and Products , vol. 146 , pp. 112202 , DOI: 10.1016/j.indcrop.2020.112202 .

Analysis results

Analysis result 1

Detection technique Values Units
UV/Vis 244
296 sh
326 		nm
[M⁻ H]⁻ 353.08700 m/z
STD
False
TLC
False
UV/Vis detector description
LC-diode array (DAD)
Mass spectrometer description
ESI-TOF-MS
Organism
Tanacetum vulgare  L.
wild
dried, powdered
Collection dates
2012
Sample note
The plant was authenticated by the authors; rev.: Dr. Goran Anackov and prepared as herbarium specimens and were deposited at the Herbarium of the Department of Biology and Ecology-BUNS Herbariumm University of Novi Sad, voucher No. 2-2069.
Drying methods
air-dried
Dried material storage temperature
15 °C
Dried material storage notes
dark; as whole
Extraction solvents
methanol
Extraction mass/volume-ratio
100 mg/mL
Extraction repeats
1
Extraction time
2 d 20 min
Extraction temperature
20±5 °C
Extract drying method
evaporation under vacuum
Extract drying temperature
40 °C
Dried extract storage temperature
20±5 °C
Analysis solvents
MeOH
Detection note
Other, less abundant m/z values: 354.0906, 399.0936, 707.1808
References

N. Devrnja, B. Anđelković, S. Aranđelović, S. Radulović, M. Soković, D. Krstić-Milošević, M. Ristić, and D. Ćalić, "Comparative studies on the antimicrobial and cytotoxic activities of Tanacetum vulgare L. essentiall oils and methanol extracts.," South African Journal of Botany , vol. 111 , pp. 212–221 , DOI: 10.1016/j.sajb.2017.03.028 .

Analysis result 2

Detection technique Values Units
UV/Vis 244
296 sh
326 		nm
[M⁻ H]⁻ 353.08700 m/z
STD
False
TLC
False
UV/Vis detector description
LC-diode array (DAD)
Mass spectrometer description
ESI-TOF-MS
Organism
Tanacetum vulgare  L.
wild
dried, powdered
Collection dates
2012
Sample note
The plant was authenticated by the authors; rev.: Dr. Goran Anackov and prepared as herbarium specimens and were deposited at the Herbarium of the Department of Biology and Ecology-BUNS Herbariumm University of Novi Sad, voucher No. 2-2069.
Drying methods
air-dried
Dried material storage temperature
15 °C
Dried material storage notes
dark; as whole
Extraction solvents
methanol
Extraction mass/volume-ratio
100 mg/mL
Extraction repeats
1
Extraction time
2 d 20 min
Extraction temperature
20±5 °C
Extract drying method
evaporation under vacuum
Extract drying temperature
40 °C
Dried extract storage temperature
20±5 °C
Analysis solvents
MeOH
Detection note
Other, less abundant m/z values: 354.0906, 399.0936, 707.1808
References

N. Devrnja, B. Anđelković, S. Aranđelović, S. Radulović, M. Soković, D. Krstić-Milošević, M. Ristić, and D. Ćalić, "Comparative studies on the antimicrobial and cytotoxic activities of Tanacetum vulgare L. essentiall oils and methanol extracts.," South African Journal of Botany , vol. 111 , pp. 212–221 , DOI: 10.1016/j.sajb.2017.03.028 .

Analysis result 3

Detection technique Values Units
UV/Vis 244
296 sh
326 		nm
[M⁻ H]⁻ 353.08700 m/z
STD
False
TLC
False
UV/Vis detector description
LC-diode array (DAD)
Mass spectrometer description
ESI-TOF-MS
Organism
Tanacetum vulgare  L.
wild
dried, powdered
Collection dates
2012
Sample note
The plant was authenticated by the authors; rev.: Dr. Goran Anackov and prepared as herbarium specimens and were deposited at the Herbarium of the Department of Biology and Ecology-BUNS Herbariumm University of Novi Sad, voucher No. 2-2069.
Drying methods
air-dried
Dried material storage temperature
15 °C
Dried material storage notes
dark; as whole
Extraction solvents
methanol
Extraction mass/volume-ratio
100 mg/mL
Extraction repeats
1
Extraction time
2 d 20 min
Extraction temperature
20±5 °C
Extract drying method
evaporation under vacuum
Extract drying temperature
40 °C
Dried extract storage temperature
20±5 °C
Analysis solvents
MeOH
Detection note
Other, less abundant m/z values: 354.0906, 399.0936, 707.1808
References

N. Devrnja, B. Anđelković, S. Aranđelović, S. Radulović, M. Soković, D. Krstić-Milošević, M. Ristić, and D. Ćalić, "Comparative studies on the antimicrobial and cytotoxic activities of Tanacetum vulgare L. essentiall oils and methanol extracts.," South African Journal of Botany , vol. 111 , pp. 212–221 , DOI: 10.1016/j.sajb.2017.03.028 .

Analysis result 4

Detection technique Values Units
UV/Vis 244
296 sh
326 		nm
[M⁻ H]⁻ 353.08700 m/z
STD
False
TLC
False
UV/Vis detector description
LC-diode array (DAD)
Mass spectrometer description
ESI-TOF-MS
Organism
Tanacetum vulgare  L.
wild
dried, powdered
Collection dates
2012
Sample note
The plant was authenticated by the authors; rev.: Dr. Goran Anackov and prepared as herbarium specimens and were deposited at the Herbarium of the Department of Biology and Ecology-BUNS Herbariumm University of Novi Sad, voucher No. 2-2069.
Drying methods
air-dried
Dried material storage temperature
15 °C
Dried material storage notes
dark; as whole
Extraction solvents
methanol
Extraction mass/volume-ratio
100 mg/mL
Extraction repeats
1
Extraction time
2 d 20 min
Extraction temperature
20±5 °C
Extract drying method
evaporation under vacuum
Extract drying temperature
40 °C
Dried extract storage temperature
20±5 °C
Analysis solvents
MeOH
Detection note
Other, less abundant m/z values: 354.0906, 399.0936, 707.1808
References

N. Devrnja, B. Anđelković, S. Aranđelović, S. Radulović, M. Soković, D. Krstić-Milošević, M. Ristić, and D. Ćalić, "Comparative studies on the antimicrobial and cytotoxic activities of Tanacetum vulgare L. essentiall oils and methanol extracts.," South African Journal of Botany , vol. 111 , pp. 212–221 , DOI: 10.1016/j.sajb.2017.03.028 .

Analysis result 5

Detection technique Values Units
UV/Vis 326 nm
[M⁻ H]⁻ 353 m/z
MS²⁻ 135
173
179
191 		m/z
STD
True
TLC
False
UV/Vis detector description
HPLC-DAD
Mass spectrometer description
HPLC-MS/MS
Organism
Achillea millefolium  L.
wild
dried, powdered
Sample note
The wild yarrrow inflorescences and upper leaves were collected by researchers from 50 plants growing in two different grasslands of about one hectare. The gathered material was mixed and made into a unique sample, dried and powdered (20mesh). A voucher specimen was deposited at the Herbarium fo the Excola Superior Agraria de Braganca (BRESA).
Drying methods
lyophilized
Extraction solvents
methanol
Extraction mass/volume-ratio
16.7 mg/mL
Extraction repeats
2
Extraction time
1 h
Extraction temperature
25 °C
Extract drying method
rotary evaporation
Extract drying temperature
40 °C
Analysis solvents
water
Detection note
The relative intensities are in the parentheses: 191 (100), 179 (11), 173 (8), 135 (5).
References

M. Dias, L. Barros, M. Duenas, E. Pereira, A. Carvalho, M. Oliveira, C. Santos-Buelga, and I. Ferreira, "Chemical composition of wild and commercial Achillea millefolium L. and bioactivity of the methanolic extract, infusion and decoction.," Food Chemistry , vol. 141 , no. 4 , pp. 4152–4160 , DOI: 10.1016/j.foodchem.2013.07.018 .

Analysis result 6

Detection technique Values Units
UV/Vis 326 nm
[M⁻ H]⁻ 353 m/z
MS²⁻ 135
173
179
191 		m/z
STD
True
TLC
False
UV/Vis detector description
HPLC-DAD
Mass spectrometer description
HPLC-MS/MS
Organism
Achillea millefolium  L.
wild
dried, powdered
Sample note
The wild yarrrow inflorescences and upper leaves were collected by researchers from 50 plants growing in two different grasslands of about one hectare. The gathered material was mixed and made into a unique sample, dried and powdered (20mesh). A voucher specimen was deposited at the Herbarium fo the Excola Superior Agraria de Braganca (BRESA).
Drying methods
lyophilized
Extraction solvents
water
Extraction mass/volume-ratio
5 mg/mL
Extraction repeats
1
Extraction time
10 min
Extraction temperature
100 °C
Extract drying method
lyophilization, Infusion
Analysis solvents
water
Detection note
The relative intensities are in the parentheses: 191 (100), 179 (11), 173 (8), 135 (5).
References

M. Dias, L. Barros, M. Duenas, E. Pereira, A. Carvalho, M. Oliveira, C. Santos-Buelga, and I. Ferreira, "Chemical composition of wild and commercial Achillea millefolium L. and bioactivity of the methanolic extract, infusion and decoction.," Food Chemistry , vol. 141 , no. 4 , pp. 4152–4160 , DOI: 10.1016/j.foodchem.2013.07.018 .

Analysis result 7

Detection technique Values Units
UV/Vis 326 nm
[M⁻ H]⁻ 535 m/z
MS²⁻ 135
173
179
191 		m/z
STD
True
TLC
False
UV/Vis detector description
HPLC-DAD
Mass spectrometer description
HPLC-MS/MS
Organism
Achillea millefolium  L.
wild
dried, powdered
Sample note
The wild yarrrow inflorescences and upper leaves were collected by researchers from 50 plants growing in two different grasslands of about one hectare. The gathered material was mixed and made into a unique sample, dried and powdered (20mesh). A voucher specimen was deposited at the Herbarium fo the Excola Superior Agraria de Braganca (BRESA).
Drying methods
lyophilized
Extraction solvents
water
Extraction mass/volume-ratio
5 mg/mL
Extraction repeats
1
Extraction time
10 min
Extraction temperature
100 °C
Extract drying method
lyophilization, decoction
Analysis solvents
water
References

M. Dias, L. Barros, M. Duenas, E. Pereira, A. Carvalho, M. Oliveira, C. Santos-Buelga, and I. Ferreira, "Chemical composition of wild and commercial Achillea millefolium L. and bioactivity of the methanolic extract, infusion and decoction.," Food Chemistry , vol. 141 , no. 4 , pp. 4152–4160 , DOI: 10.1016/j.foodchem.2013.07.018 .

Analysis result 8

Detection technique Values Units
UV/Vis 218
325 		nm
[M⁻ H]⁻ 353 m/z
MS²⁻ 135
179
191 		m/z
STD
False
TLC
False
UV/Vis detector description
UHPLC-DAD
Mass spectrometer description
ESI, UHPLC-MS, linear ion trap
Organism
Calendula arvensis  L.
dried, powdered
Collection dates
2015-3, 2015-4
Sample note
The samples were identified by Dr. Paolo Silveira. A voucher specimen was deposited in the Herbarium of the Department of Biology University of Aveiro, Portugal.
Drying methods
oven-dried
Drying temperature
60 °C
Extraction solvents
methanol
Extraction mass/volume-ratio
100 mg/mL
Extraction repeats
4
Extraction time
2 d
Extraction temperature
20±5 °C
Extract drying method
vacuum evaporation
Extract drying temperature
40 °C
Analysis solvents
MeOH
Detection note
353 --> 191 (100) [quinic acid - H]-; 179 (25) [caffeic acid - H]-; 135 (4) [caffeic acid - H - CO2]-
References

M. Faustino, D. Pinto, M. Gonçalves, L. Salgueiro, P. Silveira, and A. Silva, "Calendula L. species polyphenolic profile and in vitro antifungal activity.," Journal of Functional Foods , vol. 45 , pp. 254–267 , DOI: 10.1016/j.jff.2018.04.013 .

Analysis result 9

Detection technique Values Units
UV/Vis 218
325 		nm
[M⁻ H]⁻ 353 m/z
MS²⁻ 135
179
191 		m/z
STD
False
TLC
False
UV/Vis detector description
UHPLC-DAD
Mass spectrometer description
ESI, UHPLC-MS, linear ion trap
Organism
Calendula suffruticosa subsp. lusitanica
dried, powdered
Collection dates
2015-3, 2015-4
Sample note
The samples were identified by Dr. Paolo Silveira. A voucher specimen was deposited in the Herbarium of the Department of Biology University of Aveiro, Portugal.
Drying methods
oven-dried
Drying temperature
60 °C
Extraction solvents
methanol
Extraction mass/volume-ratio
100 mg/mL
Extraction repeats
4
Extraction time
2 d
Extraction temperature
20±5 °C
Extract drying method
vacuum evaporation
Extract drying temperature
40 °C
Analysis solvents
MeOH
References

M. Faustino, D. Pinto, M. Gonçalves, L. Salgueiro, P. Silveira, and A. Silva, "Calendula L. species polyphenolic profile and in vitro antifungal activity.," Journal of Functional Foods , vol. 45 , pp. 254–267 , DOI: 10.1016/j.jff.2018.04.013 .

Analysis result 10

Detection technique Values Units
UV/Vis 290 sh
325 		nm
[M⁺ H]⁺ 355 m/z
[M⁻ H]⁻ 353 m/z
MS²⁻ 179
191 		m/z
STD
False
TLC
False
UV/Vis detector description
PDA, UHPLC-photodiode array detector
Mass spectrometer description
ESI, UPLC-PDA-ESI-MS/MS, tandem quadrupole mass spectrometer, TQD
Organism
Taraxacum officinale  G.H. Weber ex F. H. Wigg.
wild
dried, pulverized
Collection dates
2016-9
Sample note
The dandelion (Taraxacum officinale L.) root (Taraxaci radix) was identified by Prof. Krzysztof Oklejewicz (Department of Botany, University of Rzeszów, Poland). A voucher specimen has been deposited at the Department of Biochemistry and Crop Quality of the Institute of Soil Science and Plant Cultivation - State Research Institute in Pulawy.
Drying methods
freeze-dried
Dried material storage notes
dark; in a refrigerator; as pulverized
Extraction solvents
80 % methanol
Extraction mass/volume-ratio
46.7 mg/mL
Extraction repeats
3
Extraction time
1 d 12 h
Extraction temperature
20±5 °C
Extract drying method
evaporation under vacuum
Extract drying temperature
40 °C
Analysis solvents
50 % MeOH
Detection note
707 [2M –H ]–
References

D. Jedrejek, B. Lis, A. Rolnik, A. Stochmal, and B. Olas, "Comparative phytochemical, cytotoxicity, antioxidant and haemostatic studies of Taraxacum officinale root preparations.," Food and Chemical Toxicology , vol. 126 , pp. 233–247 , DOI: 10.1016/j.fct.2019.02.017 .

Analysis result 11

Detection technique Values Units
[M⁻ H]⁻ 353.10000 m/z
MS²⁻ 179 m/z
STD
True
TLC
False
UV/Vis detector description
photodiode array (PDA)
Mass spectrometer description
UPLC-ESI/MS
Organism
Polygonum tinctorium
cultivated
ground into 5-mm pieces, fresh, ground
Collection dates
2012
Sample note
The species was confirmed by Professor Shuji Hamasaki et Shimane Prefectual College for Agriculture and Forestry (Ohda, Shimane, Japan). The voucher specimen (voucher number 12001) were deposited in the laboratory of the Department of Research and Development, Kotobuki Seika, Japan).
Extraction solvents
methanol
Extraction mass/volume-ratio
333.3 mg/mL
Extraction repeats
1
Extraction time
3 h
Extraction temperature
20±5 °C
Extract drying method
evaporation to dryness by a rotatory evaporator
Extract drying temperature
40 °C
Analysis solvents
50 % MeOH, 100 % MeOH
Detection note
353.1 --> 179.0 [M – quinic acid]–
References

H. Kimura, T. Ishihara, M. Michida, S. Ogawa, T. Akihiro, and K. Yokota, "Identification and quantitative analysis of polyphenolic compounds from the indigo plant (Polygonum tinctorium Lour).," Natural Product Research , vol. 28 , no. 7 , pp. 492–495 , DOI: 10.1080/14786419.2013.871719 .

Analysis result 12

Detection technique Values Units
[M⁻ H]⁻ 353 m/z
MS²⁻ 191 m/z
STD
False
TLC
False
UV/Vis detector description
Mass spectrometer description
HPLC-DAD-ESI-MS/MS
Organism
Sambucus canadensis 'Johns'
cultivated
powdered, frozen
Collection dates
2004-7, 2004-8
Sample note
The fruits were harvesed from early July to mid August in 2004 from plants grown at the US Department of Agriculture Agricultural Research Service (USDA-ARS) National Clonal Germplasm Repository in Corvallis, OR, USA. Cultivar Johns is originated from wild selection from Ontario released in NOva Scotia, 1954.
Dried material storage temperature
-20 °C
Extraction solvents
acidified methanol (0.1 % v/v formic acid)
Extraction mass/volume-ratio
167 mg/mL
Extraction repeats
3
Extraction time
30 min
Extract liquid storage temperature
-80 °C
Extract drying method
evaporation under reduced pressure
Extract drying temperature
40 °C
Analysis solvents
distilled water
References

J. Lee, and C. Finn, "Anthocyanins and other polyphenolics in American elderberry (Sambucus canadensis) and European elderberry (S. nigra) cultivars.," Journal of the Science of Food and Agriculture , vol. 87 , no. 14 , pp. 2665-2675 , DOI: 10.1002/jsfa.3029 .

Analysis result 13

Detection technique Values Units
[M⁻ H]⁻ 353 m/z
MS²⁻ 191 m/z
STD
False
TLC
False
UV/Vis detector description
Mass spectrometer description
HPLC-DAD-ESI-MS/MS
Organism
Sambucus canadensis 'Johns'
cultivated
powdered, frozen
Collection dates
2005-8
Sample note
The fruits were harvested in August in 2005 from plants grown at the US Department of Agriculture Agricultural Research Service (USDA-ARS) National Clonal Germplasm Repository in Corvallis, OR, USA. Cultivar Johns is originated from wild selection from Ontario released in NOva Scotia, 1954.
Dried material storage temperature
-20 °C
Extraction solvents
acidified methanol (0.1 % v/v formic acid)
Extraction mass/volume-ratio
167 mg/mL
Extraction repeats
3
Extraction time
30 min
Extract liquid storage temperature
-80 °C
Extract drying method
evaporation under reduced pressure
Extract drying temperature
40 °C
Analysis solvents
distilled water
References

J. Lee, and C. Finn, "Anthocyanins and other polyphenolics in American elderberry (Sambucus canadensis) and European elderberry (S. nigra) cultivars.," Journal of the Science of Food and Agriculture , vol. 87 , no. 14 , pp. 2665-2675 , DOI: 10.1002/jsfa.3029 .

Analysis result 14

Detection technique Values Units
[M⁻ H]⁻ 353 m/z
MS²⁻ 191 m/z
STD
False
TLC
False
UV/Vis detector description
Mass spectrometer description
HPLC-DAD-ESI-MS/MS
Organism
Sambucus canadensis 'York'
cultivated
powdered, frozen
Collection dates
2004-7, 2004-8
Sample note
The fruits were harvesed from early July to mid August in 2004 from plants grown at the US Department of Agriculture Agricultural Research Service (USDA-ARS) National Clonal Germplasm Repository in Corvallis, OR, USA. Cultivar York is a hybrid between cultivars Adams 2 and Ezyoff, released in New York, in 1964.
Dried material storage temperature
-20 °C
Extraction solvents
acidified methanol (0.1 % v/v formic acid)
Extraction mass/volume-ratio
167 mg/mL
Extraction repeats
3
Extraction time
30 min
Extract liquid storage temperature
-80 °C
Extract drying method
evaporation under reduced pressure
Extract drying temperature
40 °C
Analysis solvents
distilled water
References

J. Lee, and C. Finn, "Anthocyanins and other polyphenolics in American elderberry (Sambucus canadensis) and European elderberry (S. nigra) cultivars.," Journal of the Science of Food and Agriculture , vol. 87 , no. 14 , pp. 2665-2675 , DOI: 10.1002/jsfa.3029 .

Analysis result 15

Detection technique Values Units
[M⁻ H]⁻ 353 m/z
MS²⁻ 191 m/z
STD
False
TLC
False
UV/Vis detector description
Mass spectrometer description
HPLC-DAD-ESI-MS/MS
Organism
Sambucus canadensis 'York'
cultivated
powdered, frozen
Collection dates
2005-8
Sample note
The fruits were harvested in August in 2005 from plants grown at the US Department of Agriculture Agricultural Research Service (USDA-ARS) National Clonal Germplasm Repository in Corvallis, OR, USA. Cultivar Johns is originated from wild selection from Ontario released in NOva Scotia, 1954.
Dried material storage temperature
-20 °C
Extraction solvents
acidified methanol (0.1 % v/v formic acid)
Extraction mass/volume-ratio
167 mg/mL
Extraction repeats
3
Extraction time
30 min
Extract liquid storage temperature
-80 °C
Extract drying method
evaporation under reduced pressure
Extract drying temperature
40 °C
Analysis solvents
distilled water
References

J. Lee, and C. Finn, "Anthocyanins and other polyphenolics in American elderberry (Sambucus canadensis) and European elderberry (S. nigra) cultivars.," Journal of the Science of Food and Agriculture , vol. 87 , no. 14 , pp. 2665-2675 , DOI: 10.1002/jsfa.3029 .

Analysis result 16

Detection technique Values Units
UV/Vis 303 sh
325 		nm
[M⁻ H]⁻ 353.09590 m/z
MS²⁻ 191.06250 m/z
STD
True
TLC
False
UV/Vis detector description
HPLC-DAD
Mass spectrometer description
ESI-TOF-MS
Organism
Helianthus annuus  L.
cultivated
ground, dried
Collection dates
2011-8
Sample note
The researchers collected ray florets from the sunflower capitulum.
Drying methods
dried in the dark, air-dried
Dried material storage temperature
15 °C
Dried material storage notes
in a brown desiccator with oxygen scavenger
Extraction solvents
80 % acetone (free phenolic compounds)
Extraction mass/volume-ratio
10 mg/mL
Extraction repeats
2
Extraction time
50 min
Extract liquid storage temperature
-80 °C
Extract drying method
evaporation
Extract drying temperature
45 °C
Analysis solvents
MeOH
References

Q. Liang, J. Cui, H. Li, J. Liu, and G. Zhao, "Florets of sunflower (Helianthus annuus L.): potential new sources of dietary fiber and phenolic acids.," Journal of Agricultural and Food Chemistry , vol. 61 , pp. 3435–3443 .

Analysis result 17

Detection technique Values Units
UV/Vis 303 sh
325 		nm
[M⁻ H]⁻ 353.09590 m/z
MS²⁻ 191.06250 m/z
STD
True
TLC
False
UV/Vis detector description
HPLC-DAD
Mass spectrometer description
ESI-TOF-MS
Organism
Helianthus annuus  L.
cultivated
ground, dried
Collection dates
2011-8
Sample note
The researchers collected disc florets from the sunflower capitulum.
Drying methods
dried in the dark, air-dried
Dried material storage temperature
15 °C
Dried material storage notes
in a brown desiccator with oxygen scavenger
Extraction solvents
80 % acetone (free phenolic compounds)
Extraction mass/volume-ratio
10 mg/mL
Extraction repeats
2
Extraction time
50 min
Extract liquid storage temperature
-80 °C
Extract drying method
evaporation
Extract drying temperature
45 °C
Analysis solvents
MeOH
References

Q. Liang, J. Cui, H. Li, J. Liu, and G. Zhao, "Florets of sunflower (Helianthus annuus L.): potential new sources of dietary fiber and phenolic acids.," Journal of Agricultural and Food Chemistry , vol. 61 , pp. 3435–3443 .

Analysis result 18

Detection technique Values Units
[M⁻ H]⁻ 353.08700 m/z
MS²⁻ 135
173
179
191 		m/z
STD
True
TLC
False
UV/Vis detector description
UHPLC-DAD
Mass spectrometer description
UHPLC-DAD-MS/MS, triple-quadrupole, LTQ (linear trap quadrupole), high resolution mass spectrometer (UHPLC OrbiTrap MS), heated electrospray ionization (HESI)
Organism
Morus alba  L.
cultivated
homogenized, frozen
Collection dates
2011-6
Sample note
The black coloured fruits from one genotype from the location Palanka, North Serbia were collected by the researchers. Each genotype as represented by one tree, and each sample was taken from one individual plant. The tree was over 30 years old and originated from seed. All berries were picked at the biologically ripe stage. The berries were picked cardinally-oriented branches with different directions arond the canopy. Harvest time was between 10 and 20th June 2011. After picking, the fruits were stored at -20C until chemical analysis.
Dried material storage temperature
-20 °C
Extraction solvents
methanol containing 0.1% HCl
Extraction mass/volume-ratio
25 mg/mL
Extraction repeats
4
Extraction time
4 d 4 h
Extract drying method
evaporation under reduced pressure
Extract drying temperature
40 °C
Analysis solvents
MeOH:water (60:40)
Detection note
MS2 fragments (% base peak): 191 (100), 179 (20), 173 (40), 135 (5)
References

M. Natić, D. Dabić, A. Papetti, M. Fotirić Akšić, V. Ognjanov, M. Ljubojević, and Ž. Tešić, "Analysis and characterisation of phytochemicals in mulberry (Morus alba L.) fruits grown in Vojvodina, North Serbia.," Food Chemistry , vol. 171 , pp. 128–136 , DOI: 10.1016/j.foodchem.2014.08.101 .

Analysis result 19

Detection technique Values Units
[M⁻ H]⁻ 353.08700 m/z
MS²⁻ 135
173
179
191 		m/z
STD
True
TLC
False
UV/Vis detector description
UHPLC-DAD
Mass spectrometer description
UHPLC-DAD-MS/MS, triple-quadrupole, LTQ (linear trap quadrupole), high resolution mass spectrometer (UHPLC OrbiTrap MS), heated electrospray ionization (HESI)
Organism
Morus alba  L.
cultivated
homogenized, frozen
Collection dates
2011-6
Sample note
The black coloured fruits from one genotype from the location Novi Sad, North Serbia were collected by the researchers. Each genotype as represented by one tree, and each sample was taken from one individual plant. The tree was over 30 years old and originated from seed. All berries were picked at the biologically ripe stage. The berries were picked cardinally-oriented branches with different directions arond the canopy. Harvest time was between 10 and 20th June 2011. After picking, the fruits were stored at -20C until chemical analysis.
Dried material storage temperature
-20 °C
Extraction solvents
methanol containing 0.1% HCl
Extraction mass/volume-ratio
25 mg/mL
Extraction repeats
4
Extraction time
4 d 4 h
Extract drying method
evaporation under reduced pressure
Extract drying temperature
40 °C
Analysis solvents
MeOH:water (60:40)
Detection note
MS2 fragments (% base peak): 191 (100), 179 (20), 173 (40), 135 (5)
References

M. Natić, D. Dabić, A. Papetti, M. Fotirić Akšić, V. Ognjanov, M. Ljubojević, and Ž. Tešić, "Analysis and characterisation of phytochemicals in mulberry (Morus alba L.) fruits grown in Vojvodina, North Serbia.," Food Chemistry , vol. 171 , pp. 128–136 , DOI: 10.1016/j.foodchem.2014.08.101 .

Analysis result 20

Detection technique Values Units
UV/Vis 323 nm
[M⁻ H]⁻ 353 m/z
MS²⁻ 191 m/z
STD
True
TLC
False
UV/Vis detector description
UPLC-PDA
Mass spectrometer description
UPLC-PDA-ESI-MS/MS, UPLC-QTOF-MS
Organism
Aronia melanocarpa 'Galicjanka'
cultivated
ground, dried, passed through a strainer (1mm)
Sample note
The fruit samples (about 15kg) were obtained from a horticultural farm in Trzebnica, near Wroclaw, Poland. The raw material was collected at the optimum ripening stage recommended for consumption. The whole fruits were freeze-dried, so that the pressure was reduced to 0.0960 kPa. The temperature in the drying chamber was -60 C, and in the shelves 26C. The dried material was ground with laboratory mill (IKA A.11, Christ) and then passed through a strainer (1mm). The powder (code PDF) was ready for the analyses.
Drying methods
freeze-dried
Drying temperature
26 °C
Extraction solvents
methanol acidified with 2 % formic acid
Extraction mass/volume-ratio
40 mg/mL
Extraction repeats
2
Extraction time
30 min
Analysis solvents
methanol acidified with 2 % formic acid
References

J. Oszmiański, and S. Lachowicz, "Effect of the production of dried fruits and juice from chokeberry (Aronia melanocarpa L.) on the content and antioxidative activity of bioactive compounds.," Molecules , vol. 21 , no. 8 , pp. 1098 , DOI: 10.3390/molecules21081098 .

Analysis result 21

Detection technique Values Units
UV/Vis 323 nm
[M⁻ H]⁻ 353 m/z
MS²⁻ 191 m/z
STD
True
TLC
False
UV/Vis detector description
UPLC-PDA
Mass spectrometer description
UPLC-PDA-ESI-MS/MS, UPLC-QTOF-MS
Organism
Aronia melanocarpa 'Galicjanka'
cultivated
pressed, dried, passed through a strainer (1mm), ground
Sample note
The fruit samples (about 15kg) were obtained from a horticultural farm in Trzebnica, near Wroclaw, Poland. The raw material was collected at the optimum ripening stage recommended for consumption. The whole, uncrushed fruits were pressed on a hydraulic press (SSRE, Waesaw, Poland). The obtained pomace was freeze-dried using an Alpha 1-4 LSC freeze dryer. The pressure was reduced to 0.960kPa. The temperature in the drying chamber was -60 C, and in the shelves 26C.Then, the material was ground, then passed through a strainer (1mm). After that the powder (code PPUF) was ready for the analyses.
Drying methods
freeze-dried
Drying temperature
26 °C
Extraction solvents
methanol acidified with 2 % formic acid
Extraction mass/volume-ratio
40 mg/mL
Extraction repeats
2
Extraction time
30 min
Analysis solvents
methanol acidified with 2 % formic acid
References

J. Oszmiański, and S. Lachowicz, "Effect of the production of dried fruits and juice from chokeberry (Aronia melanocarpa L.) on the content and antioxidative activity of bioactive compounds.," Molecules , vol. 21 , no. 8 , pp. 1098 , DOI: 10.3390/molecules21081098 .

Analysis result 22

STD
True
TLC
False
UV/Vis detector description
HPLC-DAD, diode array detector
Mass spectrometer description
HPLC-MS, HPLC-MS/MS, triple quadrupole, electrospray, turbo ion spray
Organism
Urtica dioica 'Clone13'
cultivated
powdered, frozen
Collection dates
2006-7
Sample note
The nettle cultivar "Clone" was growing in Prato, Italy at the experimental site. The stalks were frozen in liquid nitrogen and comminuted into a powder. The extraction was performed with 70 % EtOh and pH was adjusted to 3.2 and 2.0 by HCOOH. The raw extract was defatted with n-hexane, dried and adjusted to a final volume with 70 % EtOH.
Extraction solvents
70 % EtOH, HCOOH
Extraction mass/volume-ratio
20 mg/mL
Extraction repeats
3
Extraction temperature
20±5 °C
Extract drying method
dried under vacuum
Analysis solvents
70 % EtOH
References

P. Pinelli, F. Ieri, P. Vignolini, L. Bacci, S. Baronti, and A. Romani, "Extraction and HPLC analysis of phenolic compounds in leaves, stalks, and textile fibers of Urtica dioica L.," Journal of Agricultural and Food Chemistry , vol. 56 , pp. 9127–9132 , DOI: 10.1021/jf801552d .

Analysis result 23

STD
True
TLC
False
UV/Vis detector description
HPLC-DAD, diode array detector
Mass spectrometer description
HPLC-MS, HPLC-MS/MS, triple quadrupole, electrospray, turbo ion spray
Organism
Urtica dioica 'Clone13'
cultivated
powdered, frozen
Collection dates
2006-7
Sample note
The nettle cultivar "Clone" was growing in Prato, Italy at the experimental site. The leaves were frozen in liquid nitrogen and comminuted into a powder. The extraction was performed with 70 % EtOH and pH adjusted to 3.2 and 2.0 by HCOOH. The raw extract was defatted with n-hexane, dried and adjusted to a final volume with 70 % EtOH.
Extraction solvents
70 % EtOH, HCOOH
Extraction mass/volume-ratio
20 mg/mL
Extraction repeats
3
Extraction temperature
20±5 °C
Analysis solvents
70 % EtOH
References

P. Pinelli, F. Ieri, P. Vignolini, L. Bacci, S. Baronti, and A. Romani, "Extraction and HPLC analysis of phenolic compounds in leaves, stalks, and textile fibers of Urtica dioica L.," Journal of Agricultural and Food Chemistry , vol. 56 , pp. 9127–9132 , DOI: 10.1021/jf801552d .

Analysis result 24

STD
True
TLC
False
UV/Vis detector description
HPLC-PDA
Mass spectrometer description
ESI-MS
Organism
Calluna vulgaris  (L.) Hull
wild
ground, dried
Collection dates
2004, 2005
Sample note
The samples were collected from the Naturpark Sölktäler.
Drying methods
air-dried
Dried material storage temperature
15 °C
Dried material storage notes
dark; in the brown glass bottles
Extraction solvents
80 % methanol
Extraction mass/volume-ratio
91 mg/mL
Extraction repeats
1
Extraction temperature
60 °C
Analysis solvents
MeOH:water, 8:2
References

G. Rieger, M. Müller, H. Guttenberger, and F. Bucar, "Influence of altitudinal variation on the content of phenolic compounds in wild populations of Calluna vulgaris, Sambucus nigra, and Vaccinium myrtillus.," Journal of Agricultural and Food Chemistry , vol. 56 , no. 19 , pp. 9080–9086 , DOI: 10.1021/jf801104e .

Analysis result 25

Detection technique Values Units
[M⁻ H]⁻ 353 m/z
MS²⁻ 191 m/z
STD
True
TLC
False
UV/Vis detector description
Mass spectrometer description
LC-ESI-MS/MS, triple-quadrupole mass spectrometer
Organism
Allium flavum subsp. flavum  L.
wild
ground, dried
Sample note
The whole plants (aerial parts, bulbs) of wild-growing A. flavum subsp. flavum were collected in Serbia. The voucher specimens were prepared, identified and deposited at the Herbarium of the Department of Biology and Ecology (BUNS Herbarium), University of Novi Sad, Faculty of Sciences. The code of the specimens from Dimitrograd was no. 2-1765. The aerial parts were analysed in this group.
Drying methods
air-dried
Extraction solvents
70 % aqueous methanol
Extraction mass/volume-ratio
125 mg/mL
Extraction repeats
1
Extraction time
3 d
Extraction temperature
30 °C
Extract drying method
rotary evaporation under vacuum
Extract drying temperature
45 °C
Analysis solvents
70 % aqueous MeOH; 0.5 % formic acid : MeOH (7 : 3)
Detection note
The precursor and product ions (m/z) are presented, respectively, from the standard of this compound in the quantitative MS/MS-analysis.
References

N. Simin, D. Orcic, D. Cetojevic-Simin, N. Mimica-Dukic, G. Anackov, I. Beara, D. Mitic-Culafic, and B. Bozin, "Phenolic profile, antioxidant, anti-inflammatory and cytotoxic activities of small yellow onion (Allium flavum L. subsp. flavum, Alliaceae)," LWT - Food Science and Technology , vol. 54 , no. 1 , pp. 139–146 , DOI: 10.1016/j.lwt.2013.05.023 .

Analysis result 26

Detection technique Values Units
[M⁻ H]⁻ 353 m/z
MS²⁻ 191 m/z
STD
True
TLC
False
UV/Vis detector description
Mass spectrometer description
LC-ESI-MS/MS, triple-quadrupole mass spectrometer
Organism
Allium flavum subsp. flavum  L.
wild
ground, dried
Sample note
The whole plants (aerial parts, bulbs) of wild-growing A. flavum subsp. flavum were collected in Serbia. The voucher specimens were prepared, identified and deposited at the Herbarium of the Department of Biology and Ecology (BUNS Herbarium), University of Novi Sad, Faculty of Sciences. The code of the specimens from Dimitrograd was no. 2-1765. The bulbs were analysed in this group.
Drying methods
air-dried
Extraction solvents
70 % aqueous methanol
Extraction mass/volume-ratio
125 mg/mL
Extraction repeats
1
Extraction time
3 d
Extraction temperature
30 °C
Extract drying method
rotary evaporation under vacuum
Extract drying temperature
45 °C
Analysis solvents
70 % aqueous MeOH; 0.5 % formic acid : MeOH (7 : 3)
Detection note
The precursor and product ions (m/z) are presented, respectively, from the standard of this compound in the quantitative MS/MS-analysis.
References

N. Simin, D. Orcic, D. Cetojevic-Simin, N. Mimica-Dukic, G. Anackov, I. Beara, D. Mitic-Culafic, and B. Bozin, "Phenolic profile, antioxidant, anti-inflammatory and cytotoxic activities of small yellow onion (Allium flavum L. subsp. flavum, Alliaceae)," LWT - Food Science and Technology , vol. 54 , no. 1 , pp. 139–146 , DOI: 10.1016/j.lwt.2013.05.023 .

Analysis result 27

Detection technique Values Units
[M⁻ H]⁻ 353 m/z
MS²⁻ 191 m/z
STD
True
TLC
False
UV/Vis detector description
Mass spectrometer description
LC-ESI-MS/MS, triple-quadrupole mass spectrometer
Organism
Allium flavum subsp. flavum  L.
wild
ground, dried
Sample note
The whole plants (aerial parts, bulbs) of wild-growing A. flavum subsp. flavum were collected in Serbia. The voucher specimens were prepared, identified and deposited at the Herbarium of the Department of Biology and Ecology (BUNS Herbarium), University of Novi Sad, Faculty of Sciences. The code of the specimens from Babusnica was no. 2-1767. The aerial parts were analysed in this group.
Drying methods
air-dried
Extraction solvents
70 % aqueous methanol
Extraction mass/volume-ratio
125 mg/mL
Extraction repeats
1
Extraction time
3 d
Extraction temperature
30 °C
Extract drying method
rotary evaporation under vacuum
Extract drying temperature
45 °C
Analysis solvents
70 % aqueous MeOH; 0.5 % formic acid : MeOH (7 : 3)
Detection note
The precursor and product ions (m/z) are presented, respectively, from the standard of this compound in the quantitative MS/MS-analysis.
References

N. Simin, D. Orcic, D. Cetojevic-Simin, N. Mimica-Dukic, G. Anackov, I. Beara, D. Mitic-Culafic, and B. Bozin, "Phenolic profile, antioxidant, anti-inflammatory and cytotoxic activities of small yellow onion (Allium flavum L. subsp. flavum, Alliaceae)," LWT - Food Science and Technology , vol. 54 , no. 1 , pp. 139–146 , DOI: 10.1016/j.lwt.2013.05.023 .

Analysis result 28

Detection technique Values Units
[M⁻ H]⁻ 353 m/z
MS²⁻ 191 m/z
STD
True
TLC
False
UV/Vis detector description
Mass spectrometer description
LC-ESI-MS/MS, triple-quadrupole mass spectrometer
Organism
Allium flavum subsp. flavum  L.
wild
ground, dried
Sample note
The whole plants (aerial parts, bulbs) of wild-growing A. flavum subsp. flavum were collected in Serbia. The voucher specimens were prepared, identified and deposited at the Herbarium of the Department of Biology and Ecology (BUNS Herbarium), University of Novi Sad, Faculty of Sciences. The code of the specimens from Babusnica was no. 2-1767. The bulbs were analysed in this group.
Drying methods
air-dried
Extraction solvents
70 % aqueous methanol
Extraction mass/volume-ratio
125 mg/mL
Extraction repeats
1
Extraction time
3 d
Extraction temperature
30 °C
Extract drying method
rotary evaporation under vacuum
Extract drying temperature
45 °C
Analysis solvents
70 % aqueous MeOH; 0.5 % formic acid : MeOH (7 : 3)
Detection note
The precursor and product ions (m/z) are presented, respectively, from the standard of this compound in the quantitative MS/MS-analysis.
References

N. Simin, D. Orcic, D. Cetojevic-Simin, N. Mimica-Dukic, G. Anackov, I. Beara, D. Mitic-Culafic, and B. Bozin, "Phenolic profile, antioxidant, anti-inflammatory and cytotoxic activities of small yellow onion (Allium flavum L. subsp. flavum, Alliaceae)," LWT - Food Science and Technology , vol. 54 , no. 1 , pp. 139–146 , DOI: 10.1016/j.lwt.2013.05.023 .

Analysis result 29

Detection technique Values Units
UV/Vis 326 nm
[M⁺ H]⁺ 355 m/z
STD
True
TLC
False
UV/Vis detector description
photodiode-array (PDA), HPLC-UV/Vis-MS
Mass spectrometer description
ESI-MS
Organism
Aronia melanocarpa  (Michx.) Elliott.
frozen
Collection dates
2001-8
Sample note
The researchers collected the fruits of black chokeberries.
Extraction solvents
0.1 % HCl in methanol
Extraction mass/volume-ratio
50 mg/mL
Extraction repeats
1
Extraction time
2 d
Extract drying method
concentrated in vacuo to a small volume (about 5L)
Analysis solvents
0.1 % HCl in MeOH
References

R. Slimestad, K. Torskangerpoll, H. Nateland, T. Johannessen, and N. Giske, "Flavonoids from black chokeberries, Aronia melanocarpa.," Journal of Food Composition and Analysis , vol. 18 , no. 1 , pp. 61–68 , DOI: 10.1016/j.jfca.2003.12.003 .

Analysis result 30

Detection technique Values Units
[M⁻ H]⁻ 353.10000 m/z
MS²⁻ 179.10000
191.20000 		m/z
STD
False
TLC
False
UV/Vis detector description
LC-UV, dual wavelenght UV-detector
Mass spectrometer description
LC/UV/ESI-MS/MS, ion-trap spectrometer, LC/DAD/SPE/NMR
Organism
Hypericum perforatum  L.
wild
dried
Collection dates
2003-6
Sample note
Aerial parts of H. perforatum were collected from Viko's Gorge, Epirus, Greece and were botanically characterized in the Laboratory of Botany, Department of Biological Applications and Technologies by Dr. A. Kyparissis.
Extraction solvents
methanol
Extraction mass/volume-ratio
100 mg/mL
Extraction repeats
1
Extraction time
1 h
Extract liquid storage temperature
-20 °C
Extract drying method
centrifugation, filtration of the supernatant
Dried extract storage temperature
-20 °C
Analysis solvents
MeOH
Detection note
Although the analyte was three times trapped on SPE cartidge, the concentration was too low and the proton signals hardly addressed, due to the low S/N ratio.
References

E. Tatsis, S. Boeren, V. Exarchou, A. Troganis, J. Vervoort, and I. Gerothanassis, "Identification of the major constituents of Hypericum perforatum by LC/SPE/NMR and/or LC/MS.," Phytochemistry , vol. 68 , no. 3 , pp. 383–393 , DOI: 10.1016/j.phytochem.2006.11.026 .

Analysis result 31

STD
True
TLC
False
UV/Vis detector description
HPLC-DAD
Mass spectrometer description
ESI-TOF-MS
Organism
Helianthus annuus  L.
cultivated
60-mesh screen, dried, pulverized
Collection dates
2011-8
Sample note
The capitula of flowers (Helianthus annuus L.) were collected by the researchers. The capitula are agricultural byproducts of sunflower seeds.
Drying methods
air-dried, dried in the shade
Dried material storage temperature
15 °C
Dried material storage notes
in a brown desiccator with oxygen scavenger
Extraction solvents
50 % methanol, 90 % methanol, 50 % ethanol, 90 % ethanol
Extraction repeats
2
Extraction time
1 h 20 min
Extraction temperature
40 °C
Extract drying method
evaporation in vacuo
Extract drying temperature
45 °C
Analysis solvents
MeOH
References

F. Ye, Q. Liang, H. Li, and G. Zhao, "Solvent effects on phenolic content, composition, and antioxidant activity of etracts from florets of sunflower (Helianthus annuus L.)," Industrial Crops and Products , vol. 76 , pp. 574–581 , DOI: 10.1016/j.indcrop.2015.07.063 .

Analysis result 32

Detection technique Values Units
[M⁻ H]⁻ 353.08625 m/z
MS²⁻ 179
191 		m/z
MS³⁻ 85
93
111
127
173 		m/z
STD
True
TLC
False
UV/Vis detector description
UHPLC
Mass spectrometer description
UHPLC-MS, HRMS, LTQ OrbiTrap, UHPLC–LTQ OrbiTrap MS/MS, HESI, heated ESI
Organism
Tanacetum parthenium  (L.) Sch. Bip.
wild
ground, dried
Sample note
The samples were collected in Turkey (Taskopru, Karacaoglu village). Taxonomic spotting was performed at Marmara University, Istanbul, Turkey, voucher number: MARE-19056./ Microwave-assisted extraction (MAE) was performed at 600W microwave power.
Drying methods
air-dried
Extraction solvents
ethanol
Extraction mass/volume-ratio
50 mg/mL
Extraction repeats
1
Extraction time
30 min
Extract drying method
concentration under vacuum
Extract drying temperature
40 °C
Dried extract storage temperature
4 °C
Detection note
MS2 fragments (% base peak): 191 (100), 179 (5); MS3: 173 (75), 127 (100), 111 (40), 93 (60), 85 (90); MS4: 109 (40), 99 (50), 85 (100)
References

G. Zengin, A. Cvetanonović, U. Gašić, A. Stupar, G. Bulut, I. Şenkardes, A. Dogan, K. Sinan, Z. Aumeeruddy-Elalfi, A. Aktumsek, and M. Mahomoodally, "Modern and traditional extraction techniques affect chemical composition and bioactivity of Tanacetum parthenium (L.) Sch. Bip.," Industrial Crops and Products , vol. 146 , pp. 112202 , DOI: 10.1016/j.indcrop.2020.112202 .

Analysis result 33

Detection technique Values Units
[M⁻ H]⁻ 353.08625 m/z
MS²⁻ 179
191 		m/z
MS³⁻ 85
93
111
127
173 		m/z
STD
True
TLC
False
UV/Vis detector description
UHPLC
Mass spectrometer description
UHPLC-MS, HRMS, LTQ OrbiTrap, UHPLC–LTQ OrbiTrap MS/MS, HESI, heated ESI
Organism
Tanacetum parthenium  (L.) Sch. Bip.
wild
ground, dried
Sample note
The samples were collected in Turkey (Taskopru, Karacaoglu village). Taxonomic spotting was performed at Marmara University, Istanbul, Turkey, voucher number: MARE-19056./Sonication of plant-ethanol mixture was done in ultrasonic bath for an hour at 30 °C.
Drying methods
air-dried
Extraction solvents
ethanol
Extraction mass/volume-ratio
40 mg/mL
Extraction repeats
1
Extraction time
1 h
Extraction temperature
30 °C
Extract drying method
concentration under vacuum
Extract drying temperature
40 °C
Dried extract storage temperature
4 °C
Detection note
MS2 fragments (% base peak): 191 (100), 179 (5); MS3: 173 (75), 127 (100), 111 (40), 93 (60), 85 (90); MS4: 109 (40), 99 (50), 85 (100)
References

G. Zengin, A. Cvetanonović, U. Gašić, A. Stupar, G. Bulut, I. Şenkardes, A. Dogan, K. Sinan, Z. Aumeeruddy-Elalfi, A. Aktumsek, and M. Mahomoodally, "Modern and traditional extraction techniques affect chemical composition and bioactivity of Tanacetum parthenium (L.) Sch. Bip.," Industrial Crops and Products , vol. 146 , pp. 112202 , DOI: 10.1016/j.indcrop.2020.112202 .

Analysis result 34

Detection technique Values Units
[M⁻ H]⁻ 353.08625 m/z
MS²⁻ 179
191 		m/z
MS³⁻ 85
93
111
127
173 		m/z
STD
True
TLC
False
UV/Vis detector description
UHPLC
Mass spectrometer description
UHPLC-MS, HRMS, LTQ OrbiTrap, UHPLC–LTQ OrbiTrap MS/MS, HESI, heated ESI
Organism
Tanacetum parthenium  (L.) Sch. Bip.
wild
ground, dried
Sample note
The samples were collected in Turkey (Taskopru, Karacaoglu village). Taxonomic spotting was performed at Marmara University, Istanbul, Turkey, voucher number: MARE-19056./The plant samples were macerated at room temperature at dark for 24 h.
Drying methods
air-dried
Extraction solvents
ethanol
Extraction mass/volume-ratio
50 mg/mL
Extraction repeats
1
Extraction time
1 d
Extraction temperature
20±5 °C
Extract drying method
concentration under vacuum
Extract drying temperature
40 °C
Dried extract storage temperature
4 °C
Detection note
MS2 fragments (% base peak): 191 (100), 179 (5); MS3: 173 (75), 127 (100), 111 (40), 93 (60), 85 (90); MS4: 109 (40), 99 (50), 85 (100)
References

G. Zengin, A. Cvetanonović, U. Gašić, A. Stupar, G. Bulut, I. Şenkardes, A. Dogan, K. Sinan, Z. Aumeeruddy-Elalfi, A. Aktumsek, and M. Mahomoodally, "Modern and traditional extraction techniques affect chemical composition and bioactivity of Tanacetum parthenium (L.) Sch. Bip.," Industrial Crops and Products , vol. 146 , pp. 112202 , DOI: 10.1016/j.indcrop.2020.112202 .

5-O-caffeoylquinic acid

Basics

Category
Phenolic acid
IUPAC-name
(1R,3R,4S,5R)-3-(((E)-3-(3,4-dihydroxyphenyl)acryloyl)oxy)-1,4,5-trihydroxycyclohexane-1-carboxylic acid
Formula
C16H18O9
Exact mass
354.09510 g/mol
Molecular weight
No weights stored
Structure
Chemical structure of 5-O-caffeoylquinic acid
Figure 2.1: Chemical structure of 5-O-caffeoylquinic acid

Sources

No links to any potential source for this chemical in the database.

References

  1. J. Lee, and C. Finn, "Anthocyanins and other polyphenolics in American elderberry (Sambucus canadensis) and European elderberry (S. nigra) cultivars.," Journal of the Science of Food and Agriculture , vol. 87 , no. 14 , pp. 2665-2675 , DOI: 10.1002/jsfa.3029 .

Analysis results

No analysis results for this entry in the database.