Exact Mass: 521.3689
Exact Mass Matches: 521.3689
Found 238 metabolites which its exact mass value is equals to given mass value 521.3689,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
LysoPC (18:1/0:0)
LysoPC(18:1(9Z)) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(18:19Z)), in particular, consists of one chain of oleic acid at the C-1 position. The oleic acid moiety, an omega-9 fatty acid, is derived from various animal and vegetable sources such as olive oil, acai and grapeseed oil. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-Rs are members of the G protein-coupled receptor family of integral membrane proteins. Lysophosphatidylcholines (LPC), also called lysolecithins, are a class of chemical compounds which are derived from phosphatidylcholines. They result from partial hydrolysis of phosphatidylcholines, which removes one of the fatty acid groups. The hydrolysis is generally the result of the enzymatic action of phospholipase A2. LPC is present as a minor phospholipid in the cell membrane (<=3\\%) and in the blood plasma (8-12\\%). Since LPCs are quickly metabolized by lysophosholypase and LPC-acyltransferase, they last only shortly in vivo. [Wikipedia]. Lysolecithin is found in many foods, some of which are cardamom, cucumber, common buckwheat, and rice.
LysoPC(18:1(11Z)/0:0)
LysoPC(18:1(11Z)) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(18:1(11Z)), in particular, consists of one chain of vaccenic acid at the C-1 position. The vaccenic acid moiety is derived from butter fat and animal fat. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-Rs are members of the G protein-coupled receptor family of integral membrane proteins. [HMDB] LysoPC(18:1(11Z)) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(18:1(11Z)), in particular, consists of one chain of vaccenic acid at the C-1 position. The vaccenic acid moiety is derived from butter fat and animal fat. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-Rs are members of the G protein-coupled receptor family of integral membrane proteins.
LysoPC(0:0/18:1(9Z))
LysoPC(0:0/18:1(9Z)) is a lysophosphatidylcholine, which is a lysophospholipid. The term lysophospholipid (LPL) refers to any phospholipid that is missing one of its two O-acyl chains. Thus, LPLs have a free alcohol in either the sn-1 or sn-2 position. The prefix lyso- comes from the fact that lysophospholipids were originally found to be hemolytic however it is now used to refer generally to phospholipids missing an acyl chain. LPLs are usually the result of phospholipase A-type enzymatic activity on regular phospholipids such as phosphatidylcholine or phosphatidic acid, although they can also be generated by the acylation of glycerophospholipids or the phosphorylation of monoacylglycerols. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2 as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. There is also a phospholipase A1, which is able to cleave the sn-1 ester bond. Lysophosphatidylcholine has pro-inflammatory properties in vitro and it is known to be a pathological component of oxidized lipoproteins (LDL) in plasma and of atherosclerotic lesions. Recently, it has been found to have some functions in cell signalling, and specific receptors (coupled to G proteins) have been identified. It activates the specific phospholipase C that releases diacylglycerols and inositol triphosphate with resultant increases in intracellular Ca2+ and activation of protein kinase C. It also activates the mitogen-activated protein kinase in certain cell types. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) or C-2 (sn-2) position. LysoPC(0:0/18:1(9Z)), in particular, consists of one chain of oleic acid at the C-2 position.
13-(3,4-Dimethyl-5-pentylfuran-2-yl)tridecanoylcarnitine
13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoylcarnitine is an acylcarnitine. More specifically, it is an 13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoic acid ester of carnitine. Acylcarnitines were first discovered more than 70 year ago (PMID: 13825279). It is believed that there are more than 1000 types of acylcarnitines in the human body. The general role of acylcarnitines is to transport acyl-groups (organic acids and fatty acids) from the cytoplasm into the mitochondria so that they can be broken down to produce energy. This process is known as beta-oxidation. According to a recent review [Dambrova et al. 2021, Physiological Reviews], acylcarnitines (ACs) can be classified into 9 different categories depending on the type and size of their acyl-group: 1) short-chain ACs; 2) medium-chain ACs; 3) long-chain ACs; 4) very long-chain ACs; 5) hydroxy ACs; 6) branched chain ACs; 7) unsaturated ACs; 8) dicarboxylic ACs and 9) miscellaneous ACs. Short-chain ACs have acyl-groups with two to five carbons (C2-C5), medium-chain ACs have acyl-groups with six to thirteen carbons (C6-C13), long-chain ACs have acyl-groups with fourteen to twenty once carbons (C14-C21) and very long-chain ACs have acyl groups with more than 22 carbons. 13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoylcarnitine is therefore classified as a very-long chain AC. As a very long-chain acylcarnitine 13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoylcarnitine is generally formed in the cytoplasm from very long acyl groups synthesized by fatty acid synthases or obtained from the diet. Very-long-chain fatty acids are generally too long to be involved in mitochondrial beta-oxidation. As a result peroxisomes are the main organelle where very-long-chain fatty acids are metabolized and their acylcarnitines synthesized (PMID: 18793625). Altered levels of very long-chain acylcarnitines can serve as useful markers for inherited disorders of peroxisomal metabolism. The study of acylcarnitines is an active area of research and it is likely that many novel acylcarnitines will be discovered in the coming years. It is also likely that many novel roles in health and disease will be uncovered. An excellent review of the current state of knowledge for acylcarnitines is available at [Dambrova et al. 2021, Physiological Reviews].
15-(3,4-Dimethyl-5-propylfuran-2-yl)pentadecanoylcarnitine
15-(3,4-dimethyl-5-propylfuran-2-yl)pentadecanoylcarnitine is an acylcarnitine. More specifically, it is an 15-(3,4-dimethyl-5-propylfuran-2-yl)pentadecanoic acid ester of carnitine. Acylcarnitines were first discovered more than 70 year ago (PMID: 13825279). It is believed that there are more than 1000 types of acylcarnitines in the human body. The general role of acylcarnitines is to transport acyl-groups (organic acids and fatty acids) from the cytoplasm into the mitochondria so that they can be broken down to produce energy. This process is known as beta-oxidation. According to a recent review [Dambrova et al. 2021, Physiological Reviews], acylcarnitines (ACs) can be classified into 9 different categories depending on the type and size of their acyl-group: 1) short-chain ACs; 2) medium-chain ACs; 3) long-chain ACs; 4) very long-chain ACs; 5) hydroxy ACs; 6) branched chain ACs; 7) unsaturated ACs; 8) dicarboxylic ACs and 9) miscellaneous ACs. Short-chain ACs have acyl-groups with two to five carbons (C2-C5), medium-chain ACs have acyl-groups with six to thirteen carbons (C6-C13), long-chain ACs have acyl-groups with fourteen to twenty once carbons (C14-C21) and very long-chain ACs have acyl groups with more than 22 carbons. 15-(3,4-dimethyl-5-propylfuran-2-yl)pentadecanoylcarnitine is therefore classified as a very-long chain AC. As a very long-chain acylcarnitine 15-(3,4-dimethyl-5-propylfuran-2-yl)pentadecanoylcarnitine is generally formed in the cytoplasm from very long acyl groups synthesized by fatty acid synthases or obtained from the diet. Very-long-chain fatty acids are generally too long to be involved in mitochondrial beta-oxidation. As a result peroxisomes are the main organelle where very-long-chain fatty acids are metabolized and their acylcarnitines synthesized (PMID: 18793625). Altered levels of very long-chain acylcarnitines can serve as useful markers for inherited disorders of peroxisomal metabolism. The study of acylcarnitines is an active area of research and it is likely that many novel acylcarnitines will be discovered in the coming years. It is also likely that many novel roles in health and disease will be uncovered. An excellent review of the current state of knowledge for acylcarnitines is available at [Dambrova et al. 2021, Physiological Reviews].
Cholylisoleucine
Cholylisoleucine belongs to a class of molecules known as bile acid-amino acid conjugates. These are bile acid conjugates that consist of a primary bile acid such as cholic acid, doxycholic acid and chenodeoxycholic acid, conjugated to an amino acid. Cholylisoleucine consists of the bile acid cholic acid conjugated to the amino acid Isoleucine conjugated at the C24 acyl site.Bile acids play an important role in regulating various physiological systems, such as fat digestion, cholesterol metabolism, vitamin absorption, liver function, and enterohepatic circulation through their combined signaling, detergent, and antimicrobial mechanisms (PMID: 34127070). Bile acids also act as detergents in the gut and support the absorption of fats through the intestinal membrane. These same properties allow for the disruption of bacterial membranes, thereby allowing them to serve a bacteriocidal or bacteriostatic function. In humans (and other mammals) bile acids are normally conjugated with the amino acids glycine and taurine by the liver. This conjugation catalyzed by two liver enzymes, bile acid CoA ligase (BAL) and bile acid CoA: amino acid N-acyltransferase (BAT). Glycine and taurine bound BAs are also referred to as bile salts due to their decreased pKa and complete ionization resulting in these compounds being present as anions in vivo. Unlike glycine and taurine-conjugated bile acids, these recently discovered bile acids, such as Cholylisoleucine, are produced by the gut microbiota, making them secondary bile acids (PMID: 32103176) or microbially conjugated bile acids (MCBAs) (PMID: 34127070). Evidence suggests that these bile acid-amino acid conjugates are produced by microbes belonging to Clostridia species (PMID: 32103176). These unusual bile acid-amino acid conjugates are found in higher frequency in patients with inflammatory bowel disease (IBD), cystic fibrosis (CF) and in infants (PMID: 32103176). Cholylisoleucine appears to act as an agonist for the farnesoid X receptor (FXR) and it can also lead to reduced expression of bile acid synthesis genes (PMID: 32103176). It currently appears that microbially conjugated bile acids (MCBAs) or amino acid-bile acid conjugates are only conjugated to cholic acid, deoxycholic acid and chenodeoxycholic acid (PMID: 34127070). It has been estimated that if microbial conjugation of bile acids is very promiscuous and occurs for all potential oxidized, epimerized, and dehydroxylated states of each hydroxyl group present on cholic acid (C3, C7, C12) in addition to ring orientation, the total number of potential human bile acid conjugates could be over 2800 (PMID: 34127070).
Cholylleucine
Cholylleucine belongs to a class of molecules known as bile acid-amino acid conjugates. These are bile acid conjugates that consist of a primary bile acid such as cholic acid, doxycholic acid and chenodeoxycholic acid, conjugated to an amino acid. Cholylleucine consists of the bile acid cholic acid conjugated to the amino acid Leucine conjugated at the C24 acyl site.Bile acids play an important role in regulating various physiological systems, such as fat digestion, cholesterol metabolism, vitamin absorption, liver function, and enterohepatic circulation through their combined signaling, detergent, and antimicrobial mechanisms (PMID: 34127070). Bile acids also act as detergents in the gut and support the absorption of fats through the intestinal membrane. These same properties allow for the disruption of bacterial membranes, thereby allowing them to serve a bacteriocidal or bacteriostatic function. In humans (and other mammals) bile acids are normally conjugated with the amino acids glycine and taurine by the liver. This conjugation catalyzed by two liver enzymes, bile acid CoA ligase (BAL) and bile acid CoA: amino acid N-acyltransferase (BAT). Glycine and taurine bound BAs are also referred to as bile salts due to their decreased pKa and complete ionization resulting in these compounds being present as anions in vivo. Unlike glycine and taurine-conjugated bile acids, these recently discovered bile acids, such as Cholylleucine, are produced by the gut microbiota, making them secondary bile acids (PMID: 32103176) or microbially conjugated bile acids (MCBAs) (PMID: 34127070). Evidence suggests that these bile acid-amino acid conjugates are produced by microbes belonging to Clostridia species (PMID: 32103176). These unusual bile acid-amino acid conjugates are found in higher frequency in patients with inflammatory bowel disease (IBD), cystic fibrosis (CF) and in infants (PMID: 32103176). Cholylleucine appears to act as an agonist for the farnesoid X receptor (FXR) and it can also lead to reduced expression of bile acid synthesis genes (PMID: 32103176). It currently appears that microbially conjugated bile acids (MCBAs) or amino acid-bile acid conjugates are only conjugated to cholic acid, deoxycholic acid and chenodeoxycholic acid (PMID: 34127070). It has been estimated that if microbial conjugation of bile acids is very promiscuous and occurs for all potential oxidized, epimerized, and dehydroxylated states of each hydroxyl group present on cholic acid (C3, C7, C12) in addition to ring orientation, the total number of potential human bile acid conjugates could be over 2800 (PMID: 34127070).
Chenodeoxycholylglutamic acid
Chenodeoxycholylglutamic acid belongs to a class of molecules known as bile acid-amino acid conjugates. These are bile acid conjugates that consist of a primary bile acid such as cholic acid, doxycholic acid and chenodeoxycholic acid, conjugated to an amino acid. Chenodeoxycholylglutamic acid consists of the bile acid chenodeoxycholic acid conjugated to the amino acid Glutamic acid conjugated at the C24 acyl site.Bile acids play an important role in regulating various physiological systems, such as fat digestion, cholesterol metabolism, vitamin absorption, liver function, and enterohepatic circulation through their combined signaling, detergent, and antimicrobial mechanisms (PMID: 34127070). Bile acids also act as detergents in the gut and support the absorption of fats through the intestinal membrane. These same properties allow for the disruption of bacterial membranes, thereby allowing them to serve a bacteriocidal or bacteriostatic function. In humans (and other mammals) bile acids are normally conjugated with the amino acids glycine and taurine by the liver. This conjugation catalyzed by two liver enzymes, bile acid CoA ligase (BAL) and bile acid CoA: amino acid N-acyltransferase (BAT). Glycine and taurine bound BAs are also referred to as bile salts due to their decreased pKa and complete ionization resulting in these compounds being present as anions in vivo. Unlike glycine and taurine-conjugated bile acids, these recently discovered bile acids, such as Chenodeoxycholylglutamic acid, are produced by the gut microbiota, making them secondary bile acids (PMID: 32103176) or microbially conjugated bile acids (MCBAs) (PMID: 34127070). Evidence suggests that these bile acid-amino acid conjugates are produced by microbes belonging to Clostridia species (PMID: 32103176). These unusual bile acid-amino acid conjugates are found in higher frequency in patients with inflammatory bowel disease (IBD), cystic fibrosis (CF) and in infants (PMID: 32103176). Chenodeoxycholylglutamic acid appears to act as an agonist for the farnesoid X receptor (FXR) and it can also lead to reduced expression of bile acid synthesis genes (PMID: 32103176). It currently appears that microbially conjugated bile acids (MCBAs) or amino acid-bile acid conjugates are only conjugated to cholic acid, deoxycholic acid and chenodeoxycholic acid (PMID: 34127070). It has been estimated that if microbial conjugation of bile acids is very promiscuous and occurs for all potential oxidized, epimerized, and dehydroxylated states of each hydroxyl group present on cholic acid (C3, C7, C12) in addition to ring orientation, the total number of potential human bile acid conjugates could be over 2800 (PMID: 34127070).
Deoxycholylglutamic acid
Deoxycholylglutamic acid belongs to a class of molecules known as bile acid-amino acid conjugates. These are bile acid conjugates that consist of a primary bile acid such as cholic acid, doxycholic acid and chenodeoxycholic acid, conjugated to an amino acid. Deoxycholylglutamic acid consists of the bile acid deoxycholic acid conjugated to the amino acid Glutamic acid conjugated at the C24 acyl site.Bile acids play an important role in regulating various physiological systems, such as fat digestion, cholesterol metabolism, vitamin absorption, liver function, and enterohepatic circulation through their combined signaling, detergent, and antimicrobial mechanisms (PMID: 34127070). Bile acids also act as detergents in the gut and support the absorption of fats through the intestinal membrane. These same properties allow for the disruption of bacterial membranes, thereby allowing them to serve a bacteriocidal or bacteriostatic function. In humans (and other mammals) bile acids are normally conjugated with the amino acids glycine and taurine by the liver. This conjugation catalyzed by two liver enzymes, bile acid CoA ligase (BAL) and bile acid CoA: amino acid N-acyltransferase (BAT). Glycine and taurine bound BAs are also referred to as bile salts due to their decreased pKa and complete ionization resulting in these compounds being present as anions in vivo. Unlike glycine and taurine-conjugated bile acids, these recently discovered bile acids, such as Deoxycholylglutamic acid, are produced by the gut microbiota, making them secondary bile acids (PMID: 32103176) or microbially conjugated bile acids (MCBAs) (PMID: 34127070). Evidence suggests that these bile acid-amino acid conjugates are produced by microbes belonging to Clostridia species (PMID: 32103176). These unusual bile acid-amino acid conjugates are found in higher frequency in patients with inflammatory bowel disease (IBD), cystic fibrosis (CF) and in infants (PMID: 32103176). Deoxycholylglutamic acid appears to act as an agonist for the farnesoid X receptor (FXR) and it can also lead to reduced expression of bile acid synthesis genes (PMID: 32103176). It currently appears that microbially conjugated bile acids (MCBAs) or amino acid-bile acid conjugates are only conjugated to cholic acid, deoxycholic acid and chenodeoxycholic acid (PMID: 34127070). It has been estimated that if microbial conjugation of bile acids is very promiscuous and occurs for all potential oxidized, epimerized, and dehydroxylated states of each hydroxyl group present on cholic acid (C3, C7, C12) in addition to ring orientation, the total number of potential human bile acid conjugates could be over 2800 (PMID: 34127070).
N-(20-amino-4,8-dihydroxy-4,8,12,17-tetraazaicosyl)-4-hydroxy-1H-indole-3-acetamide
2-[2-(17-Amino-5,13,14,16-tetrahydroxy-3,7-dimethylheptadecan-4-yl)oxy-2-oxoethyl]butanedioic acid
Ile Val Tyr Lys
LPC 18:1
Annotation level-3
Lyso-PC 18:1(9Z)
This mass spectral data is shown in Figure S7 of the publication.; Figure S7 shows that O attached precursor ions, [M+H+O*]+, are predominantly in the epoxide form. The [M+H+O*]+ ion is the product that [M+H]+ reacts with H2O microwave discharge (MSJ00187). The products of microwave discharge are mixture of gas-phase H*, OH*, and 3O (triplet O) radicals.; The instrument consists of QIT-TOF where Q selects [M+H]+ ion, IT is an ion trap chamber for the reaction of HAD, and TOF analyzes the product ions.; MS data of the substance is MSJ00178; Figure 1(A) Inset in the publication.; The sample was injected by direct infusion of methanol solution.; This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 19HP8024 to the Mass Spectrometry Society of Japan.; The lipid standard was purchased from Avanti Polar Lipids (Alabaster, AL). FRAGMENTATION_MODE is RID that is Radical Induced Dissociation; MALDI generates [M+H]+ ion, which is dissociated by the reaction with 3O (triplet O) generated by O2 microwave discharge.; The instrument consists of QIT-TOF where Q selects [M+H]+ ion, IT is an ion trap chamber for the reaction of RID, and TOF analyzes the product ions.; This mass spectral data and fragment ions produced are shown in Figure S6_2 of the publication.; Relative intensity of the peaks m/z 180-199 is magnified by x5, those of the peaks m/z 200-507 by 100.; The sample was injected by direct infusion of methanol solution.; This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 19HP8024 to the Mass Spectrometry Society of Japan.; The lipid standard was purchased from Avanti Polar Lipids (Alabaster, AL). MSJ00188 is shown in Figure 5 of the publication. The precursor ion is the [M+H+O]+ ion that is a major product ion of the reaction product of [M+H]+ with H2O microwave discharge (MSJ00187). In the present experiment, [M+H+O]+ ions are induced by the injection of 3O (triplet) from the microwave discharge of pure O2 gas.; Figure 5 shows that O attached precursor ions, [M+H+O]+, are predominantly in the epoxide form.; The instrument consists of QIT-TOF where Q selects [M+H]+ ion, IT is an ion trap chamber for the reaction of HAD, and TOF analyzes the product ions.; MS data of the substance is MSJ00178; Figure 1(A) Inset in the publication.; The sample was injected by direct infusion of methanol solution.; This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 19HP8024 to the Mass Spectrometry Society of Japan.; The lipid standard was purchased from Avanti Polar Lipids (Alabaster, AL). MALDI generates a stable [M+H]+ ion. [M+H]+ reacts with the mixture of OH* and H* radicals, and 3O (triplet O) atom that microwave discharge of H2O generates. The reaction products, consisting of [M+H+H*], [M+H+O]+ and [M+H+OH*]+ ions, are dissociated to give product ions, which are detected as RID product ions.; The instrument consists of QIT-TOF where Q selects [M+H]+ ion, IT is an ion trap chamber for the reaction of RID, and TOF analyzes the product ions.; This mass spectral data is shown in Figure S5 of the publication. Fragment ions produced are explained in Scheme 2 of the publication. MS data of the substance is MSJ00178; Figure 1(A) Inset in the publication.; Relative Intensity of the peaks is magnified; m/z 180-199 by x5, m/z 200-505 by x100; The sample was injected by direct infusion of methanol solution.; This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 19HP8024 to the Mass Spectrometry Society of Japan.; The lipid standard was purchased from Avanti Polar Lipids (Alabaster, AL). MALDI generates a stable [M+H]+ ion. Microwave discharge of H2O generates OH*, H* and 3O (triplet O) radicals. These radicals react with the stable [M+H]+ ion and give a mixture of [M+H+H*], [M+H+O]+ and [M+H+OH*]+ ions. In the present experiment, O2 gas is introduced after the H2O discharge.; The instrument consists of QIT-TOF where Q selects [M+H]+ ion, IT is an ion trap chamber for the reaction of RID, and TOF analyzes the product ions.; This mass spectral data is shown in Figure 4(C) of the publication. Fragment ions produced are annotated in Scheme 2 of the publication. MS data of the substance is MSJ00178; Figure 1(A) Inset in the publication.; Relative intensity of the peaks from m/z 300 to 499 is magnified by x10.; The sample was injected by direct infusion of methanol solution.; This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 19HP8024 to the Mass Spectrometry Society of Japan.; The lipid standard was purchased from Avanti Polar Lipids (Alabaster, AL). RID is Radical Induced Dissociation; MALDI generates [M+H]+ ion, which is dissociated by the reaction with 3O (triplet O) generated by O2 microwave discharge.; The instrument consists of QIT-TOF where Q selects [M+H]+ ion, IT is an ion trap chamber for the reaction of RID, and TOF analyzes the product ions.; This mass spectral data is shown in Figure 4(B) of the publication. Fragment ions produced are annotated in Scheme 2. MS data of the substance is MSJ00178; Figure 1(A) Inset in the publication.; Relative Intensity of the peaks from m/z 300 to 499 is magnified by x10.; The sample was injected by direct infusion of methanol solution.; This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 19HP8024 to the Mass Spectrometry Society of Japan.; The lipid standard was purchased from Avanti Polar Lipids (Alabaster, AL). What is Radical Induced Dissociation (RID)? Microwave discharge of H2O generates OH*, H* and 3O (triplet O) radicals. These radicals react to dissociate the stable [M+H]+ ion.; The instrument consists of QIT-TOF where Q selects [M+H]+ ion, IT is an ion trap chamber for the reaction of RID, and TOF analyzes the product ions.; This mass spectral data is shown in Figure 4(A) of the publication. Fragment ions produced are annotated in Scheme 2. MS data of the substance is MSJ00178; Figure 1(A) Inset in the publication.; Relative intensity of the peaks from m/z 300 to 499 is magnified by x100.; The sample was injected by direct infusion of methanol solution.; This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 19HP8024 to the Mass Spectrometry Society of Japan.; The lipid standard was purchased from Avanti Polar Lipids (Alabaster, AL). This is an experiment to compare with MSJ00179 that uses Hydrogen Abstraction Dissociation (HAD) instead of CID for the dissociation of [M+H]+.; This mass spectral data is shown in Figure S3 of the publication.; The instrument consists of QIT-TOF where Q selects [M+H]+ ion, IT is an ion trap chamber for the reaction of HAD, and TOF analyzes the product ions.; MS data of the substance is MSJ00178; Figure 1(A) Inset in the publication.; The sample was injected by direct infusion.; This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 19HP8024 to the Mass Spectrometry Society of Japan.; The lipid standard was purchased from Avanti Polar Lipids (Alabaster, AL). FRAGMENTATION_MODE is HAD that is Hydrogen Abstraction Dissociation; MALDI generates [M+H]+ ion, which is dissociated by the reaction with hydrogen radical (H*) generated by microwave-driven radical generator.; This mass spectral data is shown in Figure 1(A) of the publication.; The instrument consists of QIT-TOF where Q selects [M+H]+ ion, IT is an ion trap chamber for the reaction of HAD, and TOF analyzes the product ions.; MS data of the substance is MSJ00178; Figure 1(A) Inset in the publication.; The sample was injected by direct infusion.; This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 19HP8024 to the Mass Spectrometry Society of Japan.; The lipid standard was purchased from Avanti Polar Lipids (Alabaster, AL). This mass spectral data is shown in Figure 1(A) Inset of the publication.; The sample was injected by direct infusion of methanol solution.; This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 19HP8024 to the Mass Spectrometry Society of Japan.; The lipid standard was purchased from Avanti Polar Lipids (Alabaster, AL).
Ile Lys Val Tyr
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Platelet-activating factor
PC(P-16:0/2:0)
PC(O-18:1/O-1:0)[U]
PC(O-18:1/O-1:0)
PC(18:1/0:0)
PC(18:1/0:0)[U]
PC(0:0/18:1)
Elaidin, 2-mono-,
PC(0:0/18:1)[U]
1-Elaidoyl-sn-glycero-3-phosphocholine
A lysophosphatidylcholine 18:1 in which the acyl group is at position 1 is elaidoyl [(9E)-octadec-9-enoyl] and the hydoxy group at position 2 is unsubstituted.
13-(3,4-Dimethyl-5-pentylfuran-2-yl)tridecanoylcarnitine
15-(3,4-Dimethyl-5-propylfuran-2-yl)pentadecanoylcarnitine
[2-hydroxy-3-[(E)-octadec-6-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
(2R)-2-(acetyloxy)-3-{[(9Z)-hexadec-9-en-1-yl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate
[2-hydroxy-3-[(E)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
N-[(2S,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide
N-[(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide
N-[(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide
N-[(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide
N-[(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide
N-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide
N-[(2S,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide
N-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide
[2-acetyloxy-3-[(Z)-hexadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
[(2S)-3-hydroxy-2-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
[2-hydroxy-3-[(Z)-nonadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
2-aminoethyl [3-[(Z)-docos-13-enoxy]-2-hydroxypropyl] hydrogen phosphate
[3-[(Z)-16,16,17,17,18,18,18-heptadeuteriooctadec-9-enoyl]oxy-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (Z)-henicos-11-enoate
[2-pentanoyloxy-3-[(Z)-tridec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tridec-9-enoxy]propan-2-yl] octanoate
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-pentadec-9-enoxy]propan-2-yl] hexanoate
3-Hydroxy-2-(2-hydroxydodecanoylamino)pentadecane-1-sulfonic acid
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octoxypropan-2-yl] (Z)-tridec-9-enoate
3-Hydroxy-2-(2-hydroxytridecanoylamino)tetradecane-1-sulfonic acid
3-Hydroxy-2-(2-hydroxytetradecanoylamino)tridecane-1-sulfonic acid
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-heptadec-9-enoxy]propan-2-yl] butanoate
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-nonadec-9-enoxy]propan-2-yl] acetate
3-Hydroxy-2-(2-hydroxyheptadecanoylamino)decane-1-sulfonic acid
3-Hydroxy-2-(2-hydroxyhexadecanoylamino)undecane-1-sulfonic acid
3-Hydroxy-2-(2-hydroxypentadecanoylamino)dodecane-1-sulfonic acid
[3-[(Z)-pentadec-9-enoxy]-2-propanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
4-[2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-propanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoxy]propan-2-yl] heptanoate
[2-butanoyloxy-3-[(Z)-tetradec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoxy]propan-2-yl] pentanoate
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoxy]propan-2-yl] propanoate
[(2R)-2-hydroxy-3-[(E)-octadec-6-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
[(2R)-2-hydroxy-3-[(E)-octadec-4-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
[(2R)-2-hydroxy-3-octadec-17-enoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
[(2R)-2-hydroxy-3-[(E)-octadec-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
[(2R)-2-hydroxy-3-[(E)-octadec-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
[(2R)-2-hydroxy-3-[(E)-octadec-7-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
2-[hydroxy-[3-hydroxy-2-[[(Z)-tridec-9-enoyl]amino]octoxy]phosphoryl]oxyethyl-trimethylazanium
2-[[(E)-2-(dodecanoylamino)-3-hydroxynon-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
2-[[(E)-2-(butanoylamino)-3-hydroxyheptadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
2-[hydroxy-[(E)-3-hydroxy-2-(nonanoylamino)dodec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
2-[hydroxy-[(E)-3-hydroxy-2-(undecanoylamino)dec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
2-[[(E)-2-(decanoylamino)-3-hydroxyundec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
2-[[(E)-2-(hexanoylamino)-3-hydroxypentadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
2-[[(E)-2-acetamido-3-hydroxynonadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
2-[hydroxy-[(E)-3-hydroxy-2-(octanoylamino)tridec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
2-[hydroxy-[(E)-3-hydroxy-2-(pentanoylamino)hexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
2-[hydroxy-[(E)-3-hydroxy-2-(tridecanoylamino)oct-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
2-[[(E)-2-(heptanoylamino)-3-hydroxytetradec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
2-[hydroxy-[(E)-3-hydroxy-2-(propanoylamino)octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
2-Oleoyl-sn-glycero-3-phosphocholine
A lysophosphatidylcholine 18:1 in which the acyl group is specified as oleoyl and is located at position 2.
Lysophosphatidylcholine 18:1
A lysophosphatidylcholine in which the remaining acyl group (position not specified) contains 18 carbons with 1 double bond.
1-O-Oleoyl-sn-glycero-3-phosphocholine
An oleoyl-sn-glycero-3-phosphocholine in which the acyl group at position 1 is (9Z)-octadecenoyl (oleoyl) and the hydroxy group at position 2 is unsubstituted. A lysophosphatidylcholine 18:1 in which the acyl group at position 1 is (9Z)-octadecenoyl and the hydroxy group at position 2 is unsubstituted.
lysophosphatidylcholine (18:1/0:0)
A lysophosphatidylcholine 18:1 in which the acyl group is located at position 1.
lysophosphatidylcholine (0:0/18:1)
A lysophosphatidylcholine 18:1 in which the acyl group is located at position 2.
oleoyl-sn-glycero-3-phosphocholine
A lysophosphatidylcholine 18:1 in which the acyl group is specified as oleoyl and is located at either position 1 or 2.
1-[(9Z)-hexadecenyl]-2-acetyl-sn-glycero-3-phosphocholine
A 2-acetyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl group is specified as (9Z)-hexadecenyl.
1-[(11Z)-octadecenoyl]-sn-glycero-3-phosphocholine
A lysophosphatidylcholine 18:1 in which the acyl group specified as position 1 is (11Z)-octadecenoyl.
MePC(17:1)
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