Chemical fact sheet: Neochlorogenic acid

The BCDB-database is not an authoritative database. This sheet collates data stored for chemical entry neochlorogenic acid and its related chemical compound entries 3-O-caffeoylquinic acid .

Neochlorogenic acid

Basics

Category
Hydroxycinnamic & hydroxybenzoic acid derivatives & other organic acid derivatives
IUPAC-name
(1R,3R,4S,5R)-3-(((E)-3-(3,4-dihydroxyphenyl)acryloyl)oxy)-1,4,5-trihydroxycyclohexane-1-carboxylic acid
Formula
No formula stored
Exact mass
354.09508 g/mol
Molecular weight
354.30000 g/mol
Structure
Chemical structure of neochlorogenic acid
Figure 1.1: Chemical structure of neochlorogenic acid

Sources

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

Achillea millefolium  L.
1st 2nd 3rd
Aronia melanocarpa  (Michx.) Elliott.
1st
Aronia melanocarpa 'Galicjanka'
1st 2nd
Calendula arvensis  L.
1st
Calendula suffruticosa subsp. lusitanica
1st
Morus alba  L.
1st 2nd
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 mongolicum  Hand.-Mazz.
1st

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. 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 .
  6. 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 .
  7. S. Shi, Y. Zhao, H. Zhou, Y. Zhang, X. Jiang, and K. Huang, "Identification of antioxidants from Taraxacum mongolicum by high-performance liquid chromatography–diode array detection–radical scavenging detection–electrospray ionization mass spectrometry and nuclear magnetic resonance experiments.," Journal of Chromatography A , vol. 1209 , pp. 145–152 , DOI: 10.1016/j.chroma.2008.09.004 .
  8. 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 .
  9. 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
292 sh
326 		nm
[M⁻ H]⁻ 353.08750 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: 354.0902, 389.0635, 390.0672, 399.0925, 400.0960, 707.1815, 743.1561
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
292 sh
326 		nm
[M⁻ H]⁻ 353.08750 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: 354.0902, 389.0635, 390.0672, 399.0925, 400.0960, 707.1815, 743.1561
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
292 sh
326 		nm
[M⁻ H]⁻ 353.08750 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: 354.0902, 389.0635, 390.0672, 399.0925, 400.0960, 707.1815, 743.1561
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
292 sh
326 		nm
[M⁻ H]⁻ 353.08750 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: 354.0902, 389.0635, 390.0672, 399.0925, 400.0960, 707.1815, 743.1561
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
False
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: base peak 191 (100) and then, 179 (70), 173 (5), 135 (53).
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
False
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: base peak 191 (100) and then, 179 (70), 173 (5), 135 (53).
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]⁻ 353 m/z
MS²⁻ 135
173
179
191 		m/z
STD
False
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
Detection note
The relative intensities are in the parentheses: base peak 191 (100) and then, 179 (70), 173 (5), 135 (53).
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
[M⁻ H]⁻ 353 : ND 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
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 327 nm
[M⁻ H]⁻ 353 m/z
MS²⁻ 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
Detection note
353 --> 191 [quinic acid - H]- (100); 179 [caffeic acid - H]- (20)
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
[M⁻ H]⁻ 353 m/z
MS²⁻ 179
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 11

Detection technique Values Units
[M⁻ H]⁻ 353 m/z
MS²⁻ 179
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 12

Detection technique Values Units
[M⁻ H]⁻ 353 m/z
MS²⁻ 179
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 13

Detection technique Values Units
[M⁻ H]⁻ 353 m/z
MS²⁻ 179
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 14

Detection technique Values Units
[M⁻ H]⁻ 353.08700 m/z
MS²⁻ 135
161
173
179
191 		m/z
STD
False
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
The relative intensities are in the parentheses: 191 (100), 179 (50), 173 (5), 161 (5), 135 (10)
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 15

Detection technique Values Units
[M⁻ H]⁻ 353.08700 m/z
MS²⁻ 135
161
173
179
191 		m/z
STD
False
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
The relative intensities are in the parentheses: 191 (100), 179 (50), 173 (5), 161 (5), 135 (10)
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 16

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 17

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 18

Detection technique Values Units
UV/Vis 244
300 sh
330 		nm
[M⁻ H]⁻ 353 m/z
STD
False
TLC
False
UV/Vis detector description
HPLC-DAD, diode array detector
Mass spectrometer description
HPLC-ESI-MS, HPLC-DAD-ESI-MS
Organism
Taraxacum mongolicum  Hand.-Mazz.
wild
ground, dried
Sample note
The aerial part of Taraxacum mongolicum Hand.-Mazz. was identified by Prof. Liurong Chen. The voucher specimen (TM20041-02) was deposited in Department of Traditional Chinese Medicine and Natural Drug Research, College of Pharmaceutical Sciences, Zheijiang University.
Drying methods
air-dried
Drying temperature
50 °C
Extraction solvents
methanol
Extraction mass/volume-ratio
100 mg/mL
Extraction repeats
3
Extraction time
4 h 30 min
Extract drying method
concentration under reduced pressure
Extract drying temperature
45 °C
Dried extract storage temperature
4 °C
Analysis solvents
MeOH
References

S. Shi, Y. Zhao, H. Zhou, Y. Zhang, X. Jiang, and K. Huang, "Identification of antioxidants from Taraxacum mongolicum by high-performance liquid chromatography–diode array detection–radical scavenging detection–electrospray ionization mass spectrometry and nuclear magnetic resonance experiments.," Journal of Chromatography A , vol. 1209 , pp. 145–152 , DOI: 10.1016/j.chroma.2008.09.004 .

Analysis result 19

Detection technique Values Units
UV/Vis 326 nm
[M⁺ H]⁺ 355 m/z
STD
False
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 20

Detection technique Values Units
[M⁻ H]⁻ 353.08620 m/z
MS²⁻ 135
179
191 		m/z
MS³⁻ 85
93
111
127
173 		m/z
STD
False
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 (30), 135 (10); MS3: 173 (75), 127 (100), 111 (40), 93 (60), 85 (90); MS4: 109 (30), 99 (40), 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 21

Detection technique Values Units
[M⁻ H]⁻ 353.08620 m/z
MS²⁻ 135
179
191 		m/z
MS³⁻ 85
93
111
127
173 		m/z
STD
False
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 (30), 135 (10); MS3: 173 (75), 127 (100), 111 (40), 93 (60), 85 (90); MS4: 109 (30), 99 (40), 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 22

Detection technique Values Units
[M⁻ H]⁻ 353.08620 m/z
MS²⁻ 135
179
191 		m/z
MS³⁻ 85
93
111
127
173 		m/z
STD
False
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 (30), 135 (10); MS3: 173 (75), 127 (100), 111 (40), 93 (60), 85 (90); MS4: 109 (30), 99 (40), 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 .

3-O-caffeoylquinic acid

Basics

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