Exact Mass: 595.2053508

Exact Mass Matches: 595.2053508

Found 186 metabolites which its exact mass value is equals to given mass value 595.2053508, within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error 0.01 dalton.

Pelargonidin 3,5-di-O-glucoside

7-hydroxy-2-(4-hydroxyphenyl)-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1λ⁴-chromen-1-ylium

[C27H31O15]+ (595.1662876)

Pelargonin is a member of the class of compounds known as anthocyanidin-5-o-glycosides. Anthocyanidin-5-o-glycosides are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-position. Pelargonin is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Pelargonin can be found in a number of food items such as green bean, grass pea, pomegranate, and yellow wax bean, which makes pelargonin a potential biomarker for the consumption of these food products. Pelargonin is an anthocyanin. It is the 3,5-O-diglucoside of pelargonidin . Acquisition and generation of the data is financially supported in part by CREST/JST. [Raw Data] CBB01_Pelargonin_pos_50eV.txt [Raw Data] CBB01_Pelargonin_pos_40eV.txt [Raw Data] CBB01_Pelargonin_pos_20eV.txt [Raw Data] CBB01_Pelargonin_pos_10eV.txt [Raw Data] CBB01_Pelargonin_pos_30eV.txt

Cyanidin 3-rutinoside

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

[C27H31O15]+ (595.1662876)

Cyanidin 3-rutinoside is found in asparagus. Antirrhinin is an anthocyanin. It is the 3-rutinoside of cyanidin. It can be found in blackcurrant Antirrhinin is an anthocyanin. It is the 3-rutinoside of cyanidin. It can be found in blackcurrant. Acquisition and generation of the data is financially supported in part by CREST/JST. [Raw Data] CBA67_Keracyanine_pos_30eV.txt [Raw Data] CBA67_Keracyanine_pos_40eV.txt [Raw Data] CBA67_Keracyanine_pos_50eV.txt [Raw Data] CBA67_Keracyanine_pos_10eV.txt [Raw Data] CBA67_Keracyanine_neg_40eV.txt [Raw Data] CBA67_Keracyanine_neg_20eV.txt [Raw Data] CBA67_Keracyanine_neg_10eV.txt [Raw Data] CBA67_Keracyanine_neg_30eV.txt [Raw Data] CBA67_Keracyanine_neg_50eV.txt [Raw Data] CBA67_Keracyanine_pos_20eV.txt

Pelargonidin 3-O-sophoroside

C27H31O15 (595.1662876)

3,7-Bis(beta-D-glucopyranosyloxy)-4,5-dihydroxyflavylium

C27H31O15+ (595.1662876)

Pelargonin

7-hydroxy-2-(4-hydroxyphenyl)-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1lambda4-chromen-1-ylium

C27H31O15+ (595.1662876)

Pelargonin is a member of the class of compounds known as anthocyanidin-5-o-glycosides. Anthocyanidin-5-o-glycosides are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-position. Pelargonin is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Pelargonin can be found in a number of food items such as green bean, grass pea, pomegranate, and yellow wax bean, which makes pelargonin a potential biomarker for the consumption of these food products. Pelargonin is an anthocyanin. It is the 3,5-O-diglucoside of pelargonidin . Pelargonin, also known as pelargonin chloride (CAS: 17334-58-6), belongs to the class of organic compounds known as anthocyanidin-5-O-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-position. Pelargonin is a pigment found in barberries, the petals of the scarlet pelargonium flower pomegranates, and red wine. Pelargonin is found in common bean.

Acrimarine J

7,11-dihydroxy-6-methoxy-12-[1-(7-methoxy-2-oxo-2H-chromen-6-yl)-3-methylbut-2-en-1-yl]-2,2,5-trimethyl-5,10-dihydro-2H-1-oxa-5-azatetraphen-10-one

C35H33NO8 (595.2206058)

Acrimarine J is found in citrus. Acrimarine J is an alkaloid from roots of Yalaha [several hybrid seedlings resulting from a cross of Duncan grapefruit (Citrus paradisii) x Dancy tangerine (Citrus tangerina)]. Alkaloid from roots of Yalaha [several hybrid seedlings resulting from a cross of Duncan grapefruit (Citrus paradisii) x Dancy tangerine (Citrus tangerina)]. Acrimarine J is found in citrus.

Cyanidin 3-rhamnoside 5-glucoside

2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-1λ⁴-chromen-1-ylium

C27H31O15+ (595.1662876)

Cyanidin 3-rhamnoside 5-glucoside is found in common pea. Cyanidin 3-rhamnoside 5-glucoside is isolated from Pisum sp. and Lathyrus odoratus [CCD]. Isolated from Pisum species and Lathyrus odoratus [CCD]. Cyanidin 3-rhamnoside 5-glucoside is found in common pea.

Peonidin 3-lathyroside

3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1λ⁴-chromen-1-ylium

C27H31O15+ (595.1662876)

Peonidin 3-lathyroside is found in green vegetables. Peonidin 3-lathyroside is a constituent of leaf and stem cultures of Japanese asparagus (Aralia cordata). Constituent of leaf and stem cultures of Japanese asparagus (Aralia cordata). Peonidin 3-lathyroside is found in green vegetables.

Taurocholic acid 3-sulfate

2-[(4R)-4-[(2S,5R,7R,9R,15R,16S)-9,16-dihydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid

C26H45NO10S2 (595.2484750000001)

Taurocholic acid 3-sulfate is a sulfated bile acid. It is a sulfate salt of taurocholic acid and is also known as cholaic acid, cholyltaurine, or acidum cholatauricum. Under normal circumstances, bile acid sulfation is a minor pathway. However in the presence of cholestasis, the fraction of the bile acid pool which is sulfated increases. Sulfation of bile acids increases the aqueous solubility of the amphipathic compounds and results in more efficient renal clearance as well as in decreased reabsorption from the intestinal lumen. Bile acids are steroid acids found predominantly in the bile of mammals. The distinction between different bile acids is minute, depending only on the presence or absence of hydroxyl groups on positions 3, 7, and 12. Bile acids are physiological detergents that facilitate excretion, absorption, and transport of fats and sterols in the intestine and liver. Bile acids are also steroidal amphipathic molecules derived from the catabolism of cholesterol. They modulate bile flow and lipid secretion, are essential for the absorption of dietary fats and vitamins, and have been implicated in the regulation of all the key enzymes involved in cholesterol homeostasis. Bile acids recirculate through the liver, bile ducts, small intestine and portal vein to form an enterohepatic circuit. They exist as anions at physiological pH and, consequently, require a carrier for transport across the membranes of the enterohepatic tissues. The unique detergent properties of bile acids are essential for the digestion and intestinal absorption of hydrophobic nutrients. Bile acids have potent toxic properties (e.g. membrane disruption) and there are a plethora of mechanisms to limit their accumulation in blood and tissues (PMID: 11316487, 16037564, 12576301, 11907135).

Isopeonidin 3-sambubioside

3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-1λ⁴-chromen-1-ylium

C27H31O15+ (595.1662876)

Isopeonidin 3-sambubioside is a polyphenol metabolite detected in biological fluids (PMID: 20428313). A polyphenol metabolite detected in biological fluids [PhenolExplorer]

Peonidin 3-sambubioside

3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1λ⁴-chromen-1-ylium

C27H31O15+ (595.1662876)

Peonidin 3-sambubioside is a polyphenol metabolite detected in biological fluids (PMID: 20428313). A polyphenol metabolite detected in biological fluids [PhenolExplorer]

2-Pyrrolino-dox

10-{[4-(2,3-dihydro-1H-pyrrol-1-yl)-5-hydroxy-6-methyloxan-2-yl]oxy}-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione

C31H33NO11 (595.2053508)

Ethyl 5-[[[4-(3-methylsulfonylphenyl)phenyl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]furan-2-carboxylate

Ethyl 5-{[N-({3-methanesulphonyl-[1,1-biphenyl]-4-yl}methyl)2,4,6-trimethylbenzenesulphonamido]methyl}furan-2-carboxylic acid

C31H33NO7S2 (595.1698348000001)

Pelargonidin 3-galactoside-5-glucoside

3,5,7,4-Tetrahydroxyflavylium 3-galactoside-5-glucoside

C27H31O15 (595.1662876)

Pelargonidin 3-sophoroside

3,5,7,4-Tetrahydroxyflavylium 3-glucosyl- (1->2) -glucoside

C27H31O15+ (595.1662876)

An anthocyanidin 3-O-sophoroside derived from pelargonidin

Pelargonidin 3,7-di-glucoside

C27H31O15 (595.1662876)

Maymyrsine

[3R-(3alpha,5beta,5aalpha,6alpha,7alpha,9alpha,9aalpha,10R*)]-6,10-bis(Acetyloxy)-7-(benzoyloxy)octahydro-5a-(hydroxymethyl)-2,2,9-trimethyl-2H-3,9a-methano-1-benzoxepin-5-yl ester 3-pyridinecarboxylic acid

C32H37NO10 (595.2417342)

[3R-(3alpha,4beta,5alpha,5aalpha,6alpha,9beta,9aalpha,10R*)]-4,5-bis(Acetyloxy)-6-(benzoyloxy)octahydro-9-hydroxy-2,2,5a,9-tetramethyl-2H-3,9a-methano-1-benzoxepin-10-yl ester 3-pyridinecarboxylic acid

[3R-(3alpha,4beta,5alpha,5aalpha,6alpha,9beta,9aalpha,10R*)]-4,5-bis(Acetyloxy)-6-(benzoyloxy)octahydro-9-hydroxy-2,2,5a,9-tetramethyl-2H-3,9a-methano-1-benzoxepin-10-yl ester 3-pyridinecarboxylic acid

C32H37NO10 (595.2417342)

Cathedulin E 8

(3alpha,4alpha,5beta,5aalpha,6alpha,7alpha,9alpha,9aalpha)-[6,7-bis(Acetyloxy)-5-(benzoyloxy)octahydro-4-hydroxy-2,2,9-trimethyl-5aH-3,9a-methano-1-benzoxepin-5a-yl]methyl ester 3-pyridinecarboxylic acid

C32H37NO10 (595.2417342)

Cyanidin 3-neohesperidoside

3,5,7,3,4-Pentahydroxyflavylium 3-rhamnosyl- (1->2) -glucoside

C27H31O15 (595.1662876)

Cyanidin 3-glucoside-7-rhamnoside

3,5,7,3,4-Pentahydroxyflavylium 3-glucoside-7-rhamnoside

C27H31O15 (595.1662876)

Peonidin 3-sambubioside

3- [ 2-O- (beta-D-Xylopyranosyl) -beta-D-glucopyranosyloxy ] -5,7-dihydroxy-2- (3-methoxy-4-hydroxyphenyl) -1-benzopyrylium

C27H31O15 (595.1662876)

Peonidin 3-(4-arabinosylglucoside)

C27H31O15 (595.1662876)

6-Hydroxypelargonidin 3-rutinoside

2- (4-Hydroxyphenyl) -3- [ [ 6-O- (6-deoxy-alpha-L-mannopyranosyl) -beta-D-glucopyranosyl ] oxy ] -5,6,7-trihydroxy-1-benzopyrylium

C27H31O15 (595.1662876)

Ethyl N-methylpiperidine-3-carboxylate

C27H32F3N5O5S (595.2076138)

Cyanidin 3-robinobioside

C27H31O15 (595.1662876)

Peonidin 3-[2-(xylosyl)galactoside]

5,7-Dihydroxy-2- (4-hydroxy-3-methoxyphenyl) -3- [ 2-O- (beta-D-xylopyranosyl) -beta-D-galactopyranosyloxy ] -1-benzopyrylium

C27H31O15 (595.1662876)

4-Hydroxydoxaminol-O-glucuronid

C32H37NO10 (595.2417342)

Angulatueoid D

C32H37NO10 (595.2417342)

3,4,5,5a,6,7,8,9-Octahydro-4,5-diacetoxy-6-(benzoyloxy)-10-(3-pyridylcarbonyloxy)-2,2,5a,9-tetramethyl-2H-3,9a-methano-1-benzooxepin-9-ol

C32H37NO10 (595.2417342)

Nicotinic acid 6,7-diacetoxy-5-(benzoyloxy)-4-hydroxydecahydro-2,2,9-trimethyl-3,9a-methano-1-benzoxepin-5a-ylmethyl ester

C32H37NO10 (595.2417342)

(1S,4S,5S,6R,7R,8R,9R,10S)-1,8-diacetoxy-9-benzoyloxy-4-hydroxy-6-nicotinoyloxydihydro-beta-agarofuran

C32H37NO10 (595.2417342)

haplosidine

C27H33NO14 (595.1900958000001)

SCHEMBL1025596

C27H32F3N5O5S (595.2076138)

Pelargonin chloride

[C27H31O15]+ (595.1662876)

Keracyanin chloride

[C27H31O15]+ (595.1662876)

Cyanidin-3-O-glucoside

[C27H31O15]+ (595.1662876)

C27H33NO14_4,8-Dimethoxyfuro[2,3-b]quinolin-7-yl 2-O-acetyl-6-deoxy-3-O-beta-D-glucopyranosyl-alpha-L-mannopyranoside

NCGC00385678-01_C27H33NO14_4,8-Dimethoxyfuro[2,3-b]quinolin-7-yl 2-O-acetyl-6-deoxy-3-O-beta-D-glucopyranosyl-alpha-L-mannopyranoside

C27H33NO14 (595.1900958000001)

Pelargonidin-3,5-di-beta-D-glucoside

C27H31O15 (595.1662876)

cyanidin-3-O-rutinoside

C27H31O15 (595.1662876)

Pelargonidin-3,5-di-beta-D-glucoside

[C27H31O15]+ (595.1662876)

Annotation level-1

cyanidin-3-O-rutinoside

[C27H31O15]+ (595.1662876)

Annotation level-1

Asp Glu Phe Trp

(4S)-4-[(2S)-2-amino-3-carboxypropanamido]-4-{[(1S)-1-{[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-phenylethyl]carbamoyl}butanoic acid

C29H33N5O9 (595.2278168)

Asp Glu Trp Phe

(4S)-4-[(2S)-2-amino-3-carboxypropanamido]-4-{[(1S)-1-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}butanoic acid

C29H33N5O9 (595.2278168)

Asp Phe Glu Trp

(4S)-4-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]-3-phenylpropanamido]-4-{[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}butanoic acid

C29H33N5O9 (595.2278168)

Asp Phe Trp Glu

(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]-3-phenylpropanamido]-3-(1H-indol-3-yl)propanamido]pentanedioic acid

C29H33N5O9 (595.2278168)

Asp Trp Glu Phe

(4S)-4-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]-3-(1H-indol-3-yl)propanamido]-4-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}butanoic acid

C29H33N5O9 (595.2278168)

Asp Trp Phe Glu

(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]-3-(1H-indol-3-yl)propanamido]-3-phenylpropanamido]pentanedioic acid

C29H33N5O9 (595.2278168)

Glu Asp Phe Trp

(4S)-4-amino-4-{[(1S)-2-carboxy-1-{[(1S)-1-{[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-phenylethyl]carbamoyl}ethyl]carbamoyl}butanoic acid

C29H33N5O9 (595.2278168)

Glu Asp Trp Phe

(4S)-4-amino-4-{[(1S)-2-carboxy-1-{[(1S)-1-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}ethyl]carbamoyl}butanoic acid

C29H33N5O9 (595.2278168)

Glu Phe Asp Trp

(4S)-4-amino-4-{[(1S)-1-{[(1S)-2-carboxy-1-{[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}ethyl]carbamoyl}-2-phenylethyl]carbamoyl}butanoic acid

C29H33N5O9 (595.2278168)

Glu Phe Trp Asp

(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-carboxybutanamido]-3-phenylpropanamido]-3-(1H-indol-3-yl)propanamido]butanedioic acid

C29H33N5O9 (595.2278168)

Glu Met Met Trp

(4S)-4-amino-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}butanoic acid

C26H37N5O7S2 (595.2134292000001)

Glu Met Trp Met

(4S)-4-amino-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-carboxy-3-(methylsulfanyl)propyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}butanoic acid

C26H37N5O7S2 (595.2134292000001)

Glu Trp Asp Phe

(4S)-4-amino-4-{[(1S)-1-{[(1S)-2-carboxy-1-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}butanoic acid

C29H33N5O9 (595.2278168)

Glu Trp Phe Asp

(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-carboxybutanamido]-3-(1H-indol-3-yl)propanamido]-3-phenylpropanamido]butanedioic acid

C29H33N5O9 (595.2278168)

Glu Trp Met Met

(4S)-4-amino-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-carboxy-3-(methylsulfanyl)propyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}butanoic acid

C26H37N5O7S2 (595.2134292000001)

Phe Asp Glu Trp

(4S)-4-[(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-3-carboxypropanamido]-4-{[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}butanoic acid

C29H33N5O9 (595.2278168)

Phe Asp Trp Glu

(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-3-carboxypropanamido]-3-(1H-indol-3-yl)propanamido]pentanedioic acid

C29H33N5O9 (595.2278168)

Phe Glu Asp Trp

(4S)-4-[(2S)-2-amino-3-phenylpropanamido]-4-{[(1S)-2-carboxy-1-{[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}ethyl]carbamoyl}butanoic acid

C29H33N5O9 (595.2278168)

Phe Glu Trp Asp

(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-4-carboxybutanamido]-3-(1H-indol-3-yl)propanamido]butanedioic acid

C29H33N5O9 (595.2278168)

Phe Trp Asp Glu

(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-3-(1H-indol-3-yl)propanamido]-3-carboxypropanamido]pentanedioic acid

C29H33N5O9 (595.2278168)

Phe Trp Glu Asp

(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-3-(1H-indol-3-yl)propanamido]-4-carboxybutanamido]butanedioic acid

C29H33N5O9 (595.2278168)

His Asn Tyr Tyr

(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanamido]-3-carbamoylpropanamido]-3-(4-hydroxyphenyl)propanamido]-3-(4-hydroxyphenyl)propanoic acid