Exact Mass: 206.1518
Exact Mass Matches: 206.1518
Found 500 metabolites which its exact mass value is equals to given mass value 206.1518,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
tolkan
CONFIDENCE standard compound; INTERNAL_ID 33; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8628; ORIGINAL_PRECURSOR_SCAN_NO 8626 CONFIDENCE standard compound; INTERNAL_ID 33; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8663; ORIGINAL_PRECURSOR_SCAN_NO 8661 CONFIDENCE standard compound; INTERNAL_ID 33; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8683; ORIGINAL_PRECURSOR_SCAN_NO 8681 CONFIDENCE standard compound; INTERNAL_ID 33; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8581; ORIGINAL_PRECURSOR_SCAN_NO 8579 CONFIDENCE standard compound; INTERNAL_ID 33; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8616; ORIGINAL_PRECURSOR_SCAN_NO 8615 CONFIDENCE standard compound; INTERNAL_ID 33; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8680; ORIGINAL_PRECURSOR_SCAN_NO 8678 EAWAG_UCHEM_ID 286; CONFIDENCE standard compound CONFIDENCE standard compound; EAWAG_UCHEM_ID 286 CONFIDENCE standard compound; INTERNAL_ID 3518 CONFIDENCE standard compound; INTERNAL_ID 4005 CONFIDENCE standard compound; INTERNAL_ID 8381 D010575 - Pesticides > D006540 - Herbicides D016573 - Agrochemicals
4-(1,1,3,3-Tetramethylbutyl)-phenol
4-(1,1,3,3-Tetramethylbutyl)-phenol is manufactured via a catalytic reaction of phenol with diisobutylene. It is a member of the class of compounds known as phenylpropanes. Phenylpropanes are organic compounds that contain a phenylpropane moiety. 4-(1,1,3,3-Tetramethylbutyl)-phenol can be found primarily in feces and urine. Within the cell, 4-(1,1,3,3-Tetramethylbutyl)-phenol is primarily located in the membrane (predicted from logP). It is a non-carcinogenic (not listed by IARC) potentially toxic compound. 4-(1,1,3,3-Tetramethylbutyl)-phenol is biodegradable, and in the surface layer of natural waters, 30\\\% of OP can be degraded within one day. 4-(1,1,3,3-Tetramethylbutyl)-phenol is acutely very toxic to aquatic organisms and may cause long-term adverse effects in the aquatic environment. It is not acutely toxic to human health, but it is slightly irritating to the skin and highly irritating to the eyes. It is not genotoxic, but it may cause depigmentation of the skin. 4-(1,1,3,3-Tetramethylbutyl)-phenol is used as a food additive (EAFUS: Everything Added to Food in the United States). CONFIDENCE standard compound; INTERNAL_ID 939; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5475; ORIGINAL_PRECURSOR_SCAN_NO 5474 CONFIDENCE standard compound; INTERNAL_ID 939; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5507; ORIGINAL_PRECURSOR_SCAN_NO 5506 CONFIDENCE standard compound; INTERNAL_ID 939; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5472; ORIGINAL_PRECURSOR_SCAN_NO 5470 CONFIDENCE standard compound; INTERNAL_ID 939; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5015; ORIGINAL_PRECURSOR_SCAN_NO 5012 CONFIDENCE standard compound; INTERNAL_ID 939; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5452; ORIGINAL_PRECURSOR_SCAN_NO 5448 CONFIDENCE standard compound; INTERNAL_ID 939; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5519; ORIGINAL_PRECURSOR_SCAN_NO 5518 D013501 - Surface-Active Agents It is used as a food additive . 4-tert-Octylphenol, a endocrine-disrupting chemical, is an estrogenic agent. 4-tert-Octylphenol induces apoptosis in neuronal progenitor cells in offspring mouse brain. 4-tert-Octylphenol reduces bromodeoxyuridine (BrdU), mitotic marker Ki67, and phospho-histone H3 (p-Histone-H3), resulting in a reduction of neuronal progenitor proliferation. 4-tert-Octylphenol disrupts brain development and behavior in mice[1].
Monoethylglycinexylidide
Monoethylglycinexylidide, also known as norlidocaine or MEGX, belongs to the class of organic compounds known as alpha-amino acid amides. These are amide derivatives of alpha-amino acids. Monoethylglycinexylidide is a very strong basic compound (based on its pKa). Monoethylglycinexylidide is a metabolite of lidocaine, also known as lignocaine. Lidocaine (trade name: Xylocaine) is a common local anesthetic and antiarrhythmic drug. Lidocaine is used topically to relieve itching, burning, and pain from skin inflammations, is injected as a dental anesthetic, or is injected as a local anesthetic for minor surgery (Wikipedia). Monoethylglycinexylidide and formaldehyde can be biosynthesized from lidocaine via the enzymes cytochrome P450 1A2 and cytochrome P450 3A4. CONFIDENCE Transformation product with Reference Standard (Level 1); INTERNAL_ID 802 CONFIDENCE standard compound; EAWAG_UCHEM_ID 3471 CONFIDENCE standard compound; INTERNAL_ID 2113
Ibuprofen
Ibuprofen is a nonsteroidal anti-inflammatory drug (NSAID) widely marketed under various trademarks including Act-3, Advil, Brufen, Motrin, Nuprin, and Nurofen. It is used for relief of symptoms of arthritis, primary dysmenorrhoea, and fever; Ibuprofen is an NSAID which is believed to work through inhibition of cyclooxygenase (COX), thus inhibiting prostaglandin synthesis. There are at least 2 variations of cyclooxygenase (COX-1 and COX-2), ibuprofen inhibits both COX-1 and COX-2. It appears that its analgesic, antipyretic, and anti-inflammatory activity are achieved principally through COX-2 inhibition; whereas COX-1 inhibition is responsible for its unwanted effects on platelet aggregation and the GI mucosa. As with other NSAIDs, ibuprofen inhibits platelet aggregation, but is not used therapeutically for this action since it is a minor and reversible effect. -- Wikipedia [HMDB] Ibuprofen is a nonsteroidal anti-inflammatory drug (NSAID) widely marketed under various trademarks including Act-3, Advil, Brufen, Motrin, Nuprin, and Nurofen. It is used for relief of symptoms of arthritis, primary dysmenorrhoea, and fever; Ibuprofen is an NSAID which is believed to work through inhibition of cyclooxygenase (COX), thus inhibiting prostaglandin synthesis. There are at least 2 variations of cyclooxygenase (COX-1 and COX-2), ibuprofen inhibits both COX-1 and COX-2. It appears that its analgesic, antipyretic, and anti-inflammatory activity are achieved principally through COX-2 inhibition; whereas COX-1 inhibition is responsible for its unwanted effects on platelet aggregation and the GI mucosa. As with other NSAIDs, ibuprofen inhibits platelet aggregation, but is not used therapeutically for this action since it is a minor and reversible effect. -- Wikipedia. M - Musculo-skeletal system > M02 - Topical products for joint and muscular pain > M02A - Topical products for joint and muscular pain > M02AA - Antiinflammatory preparations, non-steroids for topical use M - Musculo-skeletal system > M01 - Antiinflammatory and antirheumatic products > M01A - Antiinflammatory and antirheumatic products, non-steroids > M01AE - Propionic acid derivatives G - Genito urinary system and sex hormones > G02 - Other gynecologicals > G02C - Other gynecologicals > G02CC - Antiinflammatory products for vaginal administration D018501 - Antirheumatic Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D016861 - Cyclooxygenase Inhibitors C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials, DrugBank R - Respiratory system > R02 - Throat preparations > R02A - Throat preparations D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics C471 - Enzyme Inhibitor > C1323 - Cyclooxygenase Inhibitor C - Cardiovascular system > C01 - Cardiac therapy D000893 - Anti-Inflammatory Agents D004791 - Enzyme Inhibitors Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
4-Octylphenol
CONFIDENCE standard compound; INTERNAL_ID 938; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4924; ORIGINAL_PRECURSOR_SCAN_NO 4922 CONFIDENCE standard compound; INTERNAL_ID 938; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4929; ORIGINAL_PRECURSOR_SCAN_NO 4926 CONFIDENCE standard compound; INTERNAL_ID 938; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5507; ORIGINAL_PRECURSOR_SCAN_NO 5506 CONFIDENCE standard compound; INTERNAL_ID 938; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5486; ORIGINAL_PRECURSOR_SCAN_NO 5483 CONFIDENCE standard compound; INTERNAL_ID 938; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4941; ORIGINAL_PRECURSOR_SCAN_NO 4939 CONFIDENCE standard compound; INTERNAL_ID 938; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5519; ORIGINAL_PRECURSOR_SCAN_NO 5518 D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D004967 - Estrogens
Oxotremorine
D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D018679 - Cholinergic Agonists
alpha-Irone
D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids alpha-Irone is a flavouring ingredien Flavouring ingredient
2-(3-Pentylphenyl)acetic acid
C78273 - Agent Affecting Respiratory System
Amyl phenylacetate
Amyl phenylacetate is a flavouring ingredient. Flavouring ingredient
3-Acetoxy-3-methyl-1-phenylbutane
3-Acetoxy-3-methyl-1-phenylbutane is a flavouring ingredien Flavouring ingredient
2-Phenylethyl 3-methylbutanoate
2-Phenylethyl 3-methylbutanoate is found in alcoholic beverages. 2-Phenylethyl 3-methylbutanoate is a food flavour. 2-Phenylethyl 3-methylbutanoate is found in mint oils, alcoholic beverages and other source Food flavour. Found in mint oils, alcoholic beverages and other sources
10beta-12,13-Dinor-8-oxo-6-eremophilen-11-al
10beta-12,13-Dinor-8-oxo-6-eremophilen-11-al is found in green vegetables. 10beta-12,13-Dinor-8-oxo-6-eremophilen-11-al is a constituent of Petasites japonicus ssp. giganteus (Japanese butterbur). Constituent of Petasites japonicus sspecies giganteus (Japanese butterbur). 10beta-12,13-Dinor-8-oxo-6-eremophilen-11-al is found in green vegetables.
Hexyl benzoate
Present in fruits of apricot, lingonberry, cowberry, feijoa, peach, sapodilla and other fruitsand is) also present in Parmesan cheese, butter and black tea. Flavouring ingredient. Hexyl benzoate is found in tea, milk and milk products, and fruits. Hexyl benzoate is found in fruits. Hexyl benzoate is present in fruits of apricot, lingonberry, cowberry, feijoa, peach, sapodilla and other fruits. Also present in Parmesan cheese, butter and black tea. Hexyl benzoate is a flavouring ingredient.
Eremopetasinorone A
Eremopetasinorone B is found in green vegetables. Eremopetasinorone B is a constituent of Petasites japonicus (sweet coltsfoot)
Agrocybenine
Agrocybenine is found in mushrooms. Agrocybenine is an alkaloid from the edible Korean mushroom yangimatusutake (Agrocybe cylindracea). Alkaloid from the edible Korean mushroom yangimatusutake (Agrocybe cylindracea). Agrocybenine is found in mushrooms.
Benzyl hexanoate
Benzyl hexanoate is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")
2,4-Di-tert-butylphenol
2,4-Di-tert-butylphenol, also known as 2,4-DTBP, belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. 2,4-Di-tert-butylphenol is an extremely weak basic (essentially neutral) compound (based on its pKa). 2,4-Di-tert-butylphenol is a synthetic phenolic antioxidant (SPA). SPAs are a family of chemicals used widely in foods, polymers, and cosmetics as radical trapping agents to slow down degradation due to oxidation. Given their widespread use, human exposure is unavoidable and there is public concern regarding environmental contamination by these chemicals. 2,4-Di-tert-butylphenol was detected at extremely high concentrations in human urine (PMID: 31265952). 2,4-Di-tert-butylphenol is an endogenous metabolite. 2,4-Di-tert-butylphenol is an endogenous metabolite.
delta-Methylionone
delta-Methylionone is a flavouring ingredien Flavouring ingredient
3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one
(±)-(E)-3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one is a flavouring ingredien D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids It is used as a food additive .
Methyl-delta-ionone
Methyl-delta-ionone is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]") It is used as a food additive .
(E)-6-Methyl-6-(5-methyl-2-furanyl)-3-hepten-2-one
Constituent of lavender, prunes, green and black tea and spinach leaves. (E)-6-Methyl-6-(5-methyl-2-furanyl)-3-hepten-2-one is found in many foods, some of which are herbs and spices, fruits, green vegetables, and tea. (E)-6-Methyl-6-(5-methyl-2-furanyl)-3-hepten-2-one is found in fruits. (E)-6-Methyl-6-(5-methyl-2-furanyl)-3-hepten-2-one is a constituent of lavender, prunes, green and black tea and spinach leaves.
2-Phenylpropyl butyrate
2-Phenylpropyl butyrate is a flavouring ingredien Flavouring ingredient
2-Phenylpropyl isobutyrate
2-Phenylpropyl isobutyrate is a flavouring ingredien Flavouring ingredient
3-Phenylpropyl 2-methylpropanoate
3-Phenylpropyl 2-methylpropanoate is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]") It is used as a food additive .
3-Methylbutyl phenylacetate
3-Methylbutyl phenylacetate is found in peppermint. 3-Methylbutyl phenylacetate is a flavouring ingredien Flavouring ingredient. 3-Methylbutyl phenylacetate is found in peppermint.
2-Phenylethyl pentanoate
2-Phenylethyl pentanoate is found in peppermint. 2-Phenylethyl pentanoate is a flavouring ingredien Flavouring ingredient. 2-Phenylethyl pentanoate is found in peppermint.
xi-8,9-Dehydrotheaspirone
Volatile flavour constituent of white-fleshed nectarines, oranges and Riesling wine. xi-8,9-Dehydrotheaspirone is found in alcoholic beverages, citrus, and fruits. The more odiferous enantiomer of the compound 8,9-Dehydrotheaspirone, a flavour and perfumery ingredient [CCD].
1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1-penten-3-one
1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1-penten-3-one is a flavouring ingredient. Flavouring ingredient
Etaspirene
Etaspirene is a fragrance ingredient with a blackcurrant-like arom Fragrance ingredient with a blackcurrant-like aroma
10-Isopropyl-2,7-dimethyl-1-oxaspiro[4.5]deca-3,6-diene
10-Isopropyl-2,7-dimethyl-1-oxaspiro[4.5]deca-3,6-diene is a fragrance ingredient with a blackcurrant-like arom Fragrance ingredient with a blackcurrant-like aroma
2,4,6-Trimethyl-4-phenyl-1,3-dioxane
2,4,6-Trimethyl-4-phenyl-1,3-dioxane is a fragrance ingredient with a grapefruit-like arom Fragrance ingredient with a grapefruit-like aroma
Methyl 4-tert-butylphenylacetate
Methyl 4-tert-butylphenylacetate is a flavouring ingredient with a roasted, chocolate-like flavour. Methyl 4-tert-butylphenylacetate is used in oral care product Flavouring ingredient with a roasted, chocolate-like flavour. It is used in oral care products Methyl p-tert-butylphenylacetate is an endogenous metabolite.
1-Phenylpropyl butyrate
1-Phenylpropyl butyrate is a flavouring ingredient. Flavouring ingredient
alpha-Methylphenethyl butyrate
alpha-Methylphenethyl butyrate is a flavouring ingredient. Flavouring ingredient
Ethyl (±)-2-ethyl-3-phenylpropanoate
Ethyl (±)-2-ethyl-3-phenylpropanoate is a flavouring ingredient. Flavouring ingredient
1-Methyl-1-phenylethyl isobutyrate
1-Methyl-1-phenylethyl isobutyrate is a flavouring ingredient. Flavouring ingredient
2-Phenylethyl 2-methylbutanoate
2-Phenylethyl 2-methylbutanoate is found in alcoholic beverages. 2-Phenylethyl 2-methylbutanoate is isolated from Mentha cardiaca, Alpinia officinarum (lesser galangal) and cider. 2-Phenylethyl 2-methylbutanoate is a food flavouring ingredient. Isolated from Mentha cardiaca, Alpinia officinarum (lesser galangal) and cider. Food flavouring ingredient. 2-Phenylethyl 2-methylbutanoate is found in alcoholic beverages and herbs and spices.
1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-1-penten-3-one
1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-1-penten-3-one is a flavouring ingredient. Flavouring ingredient
(Z)-alpha-Irone
(Z)-alpha-Irone belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
2-(3-Pentylphenyl)acetic acid
C78273 - Agent Affecting Respiratory System
N-Hydroxy-N'-(4-butyl-2-methylphenyl)formamidine
4-(2,5,6,6-Tetramethylcyclohexen-1-yl)but-3-en-2-one
Cedranoxide
Cedranoxide is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Cedranoxide can be found in pot marjoram, which makes cedranoxide a potential biomarker for the consumption of this food product.
3-Oxo-beta-damascone
3-oxo-beta-damascone is a member of the class of compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. 3-oxo-beta-damascone is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 3-oxo-beta-damascone can be found in common grape, which makes 3-oxo-beta-damascone a potential biomarker for the consumption of this food product.
9-Hydroxymegastigma-4,6,7-trien-3-one
9-hydroxymegastigma-4,6,7-trien-3-one is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. 9-hydroxymegastigma-4,6,7-trien-3-one is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 9-hydroxymegastigma-4,6,7-trien-3-one can be found in common grape, which makes 9-hydroxymegastigma-4,6,7-trien-3-one a potential biomarker for the consumption of this food product.
alpha-3-Oxo-damascone
Alpha-3-oxo-damascone is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Alpha-3-oxo-damascone can be found in common grape, which makes alpha-3-oxo-damascone a potential biomarker for the consumption of this food product.
3-Oxo-alpha-lonone
3-oxo-alpha-lonone is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. 3-oxo-alpha-lonone is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 3-oxo-alpha-lonone can be found in common grape, which makes 3-oxo-alpha-lonone a potential biomarker for the consumption of this food product.
Zerumbodienone
Zerumbodienone is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. Zerumbodienone is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Zerumbodienone can be found in ginger, which makes zerumbodienone a potential biomarker for the consumption of this food product.
(E)-3-oxo-beta-ionone
Flavouring compound [Flavornet]
[S-(R*,S*)]- 3-Methyl-6-(1-methyl-5-hexenyl)-2-cyclohexen-1-one
trans-(+-)-2-Methyl-5-(2-methyl-5-isopropenyltetrahydro-2-furyl)furan
3-Buten-2-one, 4-(2,5,6,6-tetramethyl-1(or 2)-cyclohexen-1-yl)-
cis-(+-)-2,3,4,5-Tetrahydro-2,5-dimethyl-5-(1-methylethenyl)-2,2-bifuran
2,4-Di-t-butylphenol
A member of the class of phenols carrying two tert-butyl substituents at positions 2 and 4. CONFIDENCE standard compound; INTERNAL_ID 972; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5472; ORIGINAL_PRECURSOR_SCAN_NO 5470 CONFIDENCE standard compound; INTERNAL_ID 972; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4899; ORIGINAL_PRECURSOR_SCAN_NO 4898 CONFIDENCE standard compound; INTERNAL_ID 972; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4900; ORIGINAL_PRECURSOR_SCAN_NO 4898 CONFIDENCE standard compound; INTERNAL_ID 972; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5475; ORIGINAL_PRECURSOR_SCAN_NO 5474 CONFIDENCE standard compound; INTERNAL_ID 972; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5519; ORIGINAL_PRECURSOR_SCAN_NO 5518 CONFIDENCE standard compound; INTERNAL_ID 972; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5507; ORIGINAL_PRECURSOR_SCAN_NO 5506 2,4-Di-tert-butylphenol is an endogenous metabolite. 2,4-Di-tert-butylphenol is an endogenous metabolite.
(2R*,5R*)-form-2,3,4,5-Tetrahydro-2,5-dimethyl-5-(1-methylethenyl)-2,2-bifuran,
6-Methyl-3-(4-methyl-3-pentenyl)-3-cyclohexene-1-carbaldehyde
3-Buten-2-one, 4-(2,2,3-trimethyl-6-methylenecyclohexyl)-
1-[4-METHYL-5-(3-METHYL-2-BUTENYL)-3-CYCLOHEXEN-1-YL]ETHAN-1-ONE
5-methyl-8,9,10-trinorborn-5-en-2-exo-yl pentyl ketone
8-ISOPROPYL-5-METHYL-4,4A,5,6,7,8-HEXAHYDRONAPHTHALEN-2(3H)-ONE
6-methyl-8,9,10-trinorborn-5-en-2-exo-yl pentyl ketone
3-Methyl-6-(1-methyl-5-hexenyl)-2-cyclohexene-1-one
1-[3-METHYL-2-(3-METHYL-2-BUTENYL)-3-CYCLOHEXEN-1-YL]ETHAN-1-ONE
all trans-Tridecatrien-(4,8,10)-in-(6)-diol-(2,3)|trideca-4t,8t,10t-trien-6-yne-2,3-diol
(7E,9Z)-2,10-dimethyl-dodeca-2,7,9,11-tetraen-6-ol
(1S,4S,7R)-4,8,8-trimethyl-2-methylenebicyclo[5.2.0]nonane-4-carbaldehyde|birkenal
(E)-6-(but-2-en-2-yl)-3-isobutyl-2H-pyran-2-one|6-((2E)-buten-2-yl)-3-isobutyl-2H-pyran-2-one|nocapyrone H
(E)-6-(but-2-en-2-yl)-3-butyl-2H-pyran-2-one|nocapyrone J
2,3,4,5-Tetrahydro-2,5-dimethyl-5-isopropenyl-2,2-bifuran
2,4,4-trimethyl-3-(3-oxobut-1-enyl)cyclohex-2-en-1-one
4a,8,8-Trimethyloctahydrocyclopropa[d]naphthalen-2(3H)-one #
9-hydroxy-13-norhumulene-1(11)E,4E,8(14)-triene|gibberosin N
6-methyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-ene-1-carbaldehyde
(+)-3-hydroxy-7,8-dehydro-beta-ionone|(+/-)-3-hydroxy-7,8-dehydro-beta-ionone
ibuprofen
M - Musculo-skeletal system > M02 - Topical products for joint and muscular pain > M02A - Topical products for joint and muscular pain > M02AA - Antiinflammatory preparations, non-steroids for topical use M - Musculo-skeletal system > M01 - Antiinflammatory and antirheumatic products > M01A - Antiinflammatory and antirheumatic products, non-steroids > M01AE - Propionic acid derivatives G - Genito urinary system and sex hormones > G02 - Other gynecologicals > G02C - Other gynecologicals > G02CC - Antiinflammatory products for vaginal administration D018501 - Antirheumatic Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D016861 - Cyclooxygenase Inhibitors C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials, DrugBank R - Respiratory system > R02 - Throat preparations > R02A - Throat preparations D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics C471 - Enzyme Inhibitor > C1323 - Cyclooxygenase Inhibitor C - Cardiovascular system > C01 - Cardiac therapy D000893 - Anti-Inflammatory Agents D004791 - Enzyme Inhibitors Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS CONFIDENCE standard compound; INTERNAL_ID 1283; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4853; ORIGINAL_PRECURSOR_SCAN_NO 4851 CONFIDENCE standard compound; INTERNAL_ID 1283; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4862; ORIGINAL_PRECURSOR_SCAN_NO 4858 CONFIDENCE standard compound; INTERNAL_ID 2345 CONFIDENCE standard compound; EAWAG_UCHEM_ID 203
OP (TENTATIVE)
TENTATIVELY IDENTIFIED SPECTRUM ONLY!!!!!!!!!; Extracted (without noise removal) from ZWI_N: mz207_17_rt14_11_HCD75_OP; CONFIDENCE Tentative identification: best match only (Level 3)
ISOPROTURON
D010575 - Pesticides > D006540 - Herbicides D016573 - Agrochemicals
UNII:862GFQ832E
CONFIDENCE standard compound; INTERNAL_ID 1057; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5472; ORIGINAL_PRECURSOR_SCAN_NO 5470 CONFIDENCE standard compound; INTERNAL_ID 1057; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5486; ORIGINAL_PRECURSOR_SCAN_NO 5483 CONFIDENCE standard compound; INTERNAL_ID 1057; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5452; ORIGINAL_PRECURSOR_SCAN_NO 5448 CONFIDENCE standard compound; INTERNAL_ID 1057; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5475; ORIGINAL_PRECURSOR_SCAN_NO 5474 CONFIDENCE standard compound; INTERNAL_ID 1057; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5519; ORIGINAL_PRECURSOR_SCAN_NO 5518 CONFIDENCE standard compound; INTERNAL_ID 1057; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5507; ORIGINAL_PRECURSOR_SCAN_NO 5506
(E)-6-Methyl-6-(5-methyl-2-furanyl)-3-hepten-2-one
10beta-12,13-Dinor-8-oxo-6-eremophilen-11-al
2-[4-(2-AMINO-ETHYL)-PHENYL]-N,N-DIMETHYL-ACETAMIDE
Benzaldehyde, 3-(1,1-dimethylethyl)-4-ethoxy- (9CI)
Benzaldehyde, 5-(1,1-dimethylethyl)-2-ethoxy- (9CI)
3,5-Di-tert-butylphenol
3,5-Di-tert-butylphenol is an volatile organic compound with anti-biofilm and antifungal activities. 3,5-Di-tert-butylphenol induces accumulation of reactive oxygen species (ROS). 3,5-Di-tert-butylphenol is an volatile organic compound with anti-biofilm and antifungal activities. 3,5-Di-tert-butylphenol induces accumulation of reactive oxygen species (ROS).
1-(4-METHOXYPHENYL)-2-METHYLPIPERAZINE, 1:1 MIXTURE OF CONFORMERS
ETHYL 1,6-DIMETHYL-2-OXO-4-PHENYL-1,2,3,4-TETRAHYDRO-5-PYRIMIDINECARBOXYLATE
1-[(2-HYDROXY-1-NAPHTHYL)(4-METHOXYPHENYL)METHYL]-2-NAPHTHOL
3a,4,5,6,7,7a-hexahydro-4,7-methano-1H-inden-5-yl propionate
2-Propenoic acid, octahydro-4,7-methano-1H-inden-5-yl ester
1-Methyl-4-(4-methyl-3-pentenyl)cyclohex-3-ene-1-carbaldehyde
2-hydroxy-2-methyl-1-(4-propan-2-ylphenyl)propan-1-one
4-[2-(dimethylamino)ethyl-methylamino]benzaldehyde
Benzenamine, 3-[(1-methyl-4-piperidinyl)oxy]- (9CI)
5-(MORPHOLIN-4-YLMETHYL)ISOXAZOLE-3-CARBOXYLIC ACID HYDROCHLORIDE
4-(1H-PYRAZOL-4-YL)-7-((2-(TRIMETHYLSILYL)ETHOXY)-METHYL)-7H-PYRROLO[2,3-D]PYRIMIDINE
2,2,7,7-TETRAMETHYL-2,6,7,8-TETRAHYDRO-CHROMEN-5-ONE
1-(2-METHOXY-ETHYL)-2,5-DIMETHYL-1H-PYRROLE-3-CARBALDEHYDE
[1-(6-methylpyrazin-2-yl)piperidin-3-yl]methanamine
Tricyclo[4.2.1.12,5]decan-9-one, 7-ethyl-1,6-dimethyl-, (1R,2S,5R,6R,7S)-rel- (9CI)
3-methyl-4-(3,5,6-trimethyl-3-cyclohexenyl)-3-buten-2-one
Ethyl 4-tert-butylbenzoate
A benzoate ester obtained by the formal condensation of 4-tert-butylbenzoic acid with ethanol.
2,5-Di-tert-butylphenol
A member of the class of phenols that is phenol substituted by tert-butyl groups at position 2 and 5.
2,6,10,10-Tetramethyl-1-oxaspiro(4.5)deca-2,6-dien-8-one
4-(3-hydroxybut-1-en-1-ylidene)-3,5,5-trimethylcyclohex-2-en-1-one
(E)-4-(5-ethoxypyridin-3-yl)-N-methylbut-3-en-1-amine
4-Isopropyl-6-methylene-3,4,4a,5,6,7,8,8a-octahydro-1(2H)-naphthalenone
2,6-Dimethyl-3,4-dihydro-2H-1-benzopyran-2-ethanol
IDI1_029947
3,5-Di-tert-butylphenol is an volatile organic compound with anti-biofilm and antifungal activities. 3,5-Di-tert-butylphenol induces accumulation of reactive oxygen species (ROS). 3,5-Di-tert-butylphenol is an volatile organic compound with anti-biofilm and antifungal activities. 3,5-Di-tert-butylphenol induces accumulation of reactive oxygen species (ROS).
9,9,9-Trimethylisoeugenol
A derivative of isoeugenol with three methyl substituents at position 9.
3,5,6-Trimethyleugenol
A derivative of eugenol with methyl substituents at ring positions 3, 5 and 6.
4-Methyl-3-cyclohexenyl 4-methyl-3-pentenyl ketone
3-(4-Butyl-5,5-dimethyl-1,3-cyclopentadienyl)propanal
Oxotremorine
D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D018679 - Cholinergic Agonists
Dexibuprofen
M - Musculo-skeletal system > M01 - Antiinflammatory and antirheumatic products > M01A - Antiinflammatory and antirheumatic products, non-steroids > M01AE - Propionic acid derivatives C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic
4-tert-Octylphenol
D013501 - Surface-Active Agents 4-tert-Octylphenol, a endocrine-disrupting chemical, is an estrogenic agent. 4-tert-Octylphenol induces apoptosis in neuronal progenitor cells in offspring mouse brain. 4-tert-Octylphenol reduces bromodeoxyuridine (BrdU), mitotic marker Ki67, and phospho-histone H3 (p-Histone-H3), resulting in a reduction of neuronal progenitor proliferation. 4-tert-Octylphenol disrupts brain development and behavior in mice[1].
P-Octylphenol
A member of the class of phenols that is phenol which is substituted at the para- position by an octyl group. D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D004967 - Estrogens
Monoethylglycinexylidide
Amino acid amide formed from 2,6-dimethylaniline and N-ethylglycine components; an active metabolite of lidocaine, formed by oxidative deethylation. Used as an indicator of hepatic function.
1-Oxaspiro[4.5]deca-3,6-diene, 2,7-dimethyl-10-(1-methylethyl)-
(4r)-3,5,5-trimethyl-4-[(1e)-3-oxobut-1-en-1-yl]cyclohex-2-en-1-one
(8-ethenyl-5-methylidene-octahydro-1h-naphthalen-2-yl)methanol
(4as,8ar)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde
7,11-dimethyl-2-oxatricyclo[6.3.1.0⁴,¹²]dodec-10-en-3-one
(1r,4s,6r,9s)-6,10,10-trimethyl-2-methylidene-5-oxatricyclo[7.2.0.0⁴,⁶]undecane
3-ethenyl-6-isopropyl-2-(prop-1-en-2-yl)cyclohexan-1-one
(4as,5r,8r)-8-isopropyl-5-methyl-4,4a,5,6,7,8-hexahydro-3h-naphthalen-2-one
(4ar,8s,8ar)-8,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalene-2-carbaldehyde
2-(buta-1,3-dien-1-yl)-4-(penta-1,3-dien-1-yl)oxolan-3-ol
4a,8,8-trimethyl-hexahydro-1h-cyclopropa[e]naphthalen-2-one
(2e,4e,6r,7r,8e,10e)-trideca-2,4,8,10,12-pentaene-6,7-diol
6-[(2e)-but-2-en-2-yl]-3-(2-methylpropyl)pyran-2-one
2,5,9-Trimethylcycloundeca-4,8-dienone
{"Ingredient_id": "HBIN004596","Ingredient_name": "2,5,9-Trimethylcycloundeca-4,8-dienone","Alias": "NA","Ingredient_formula": "C14H22O","Ingredient_Smile": "CC1CC=C(CCC=C(CCC1=O)C)C","Ingredient_weight": "206.32 g/mol","OB_score": "45.5564632","CAS_id": "NA","SymMap_id": "SMIT13500","TCMID_id": "NA","TCMSP_id": "MOL012769","TCM_ID_id": "NA","PubChem_id": "21160296","DrugBank_id": "NA"}
3,7-dimethyl-1,2,6,7-octanetetrol
{"Ingredient_id": "HBIN007783","Ingredient_name": "3,7-dimethyl-1,2,6,7-octanetetrol","Alias": "NA","Ingredient_formula": "C10H22O4","Ingredient_Smile": "NA","Ingredient_weight": "206.28","OB_score": "NA","CAS_id": "217449-64-4","SymMap_id": "NA","TCMID_id": "NA","TCMSP_id": "NA","TCM_ID_id": "8220","PubChem_id": "NA","DrugBank_id": "NA"}
3-keto-β-ionone
{"Ingredient_id": "HBIN008780","Ingredient_name": "3-keto-\u03b2-ionone","Alias": "NA","Ingredient_formula": "C13H18O2","Ingredient_Smile": "CC1=C(C(CCC1=O)(C)C)C=CC(=O)C","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "12199","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
4-(1,5-Dimethylhex-4-enyl)cyclohex-2-enone
{"Ingredient_id": "HBIN009828","Ingredient_name": "4-(1,5-Dimethylhex-4-enyl)cyclohex-2-enone","Alias": "4-(1, 5-Dimethylhex-4-enyl)cyclohex-2-enone","Ingredient_formula": "C14H22O","Ingredient_Smile": "CC(CCC=C(C)C)C1CCC(=O)C=C1","Ingredient_weight": "206.32","OB_score": "45.49671077","CAS_id": "196193-23-4","SymMap_id": "SMIT04710","TCMID_id": "40823;40822","TCMSP_id": "MOL002485","TCM_ID_id": "NA","PubChem_id": "550361","DrugBank_id": "NA"}
alpha-iron(cis)
{"Ingredient_id": "HBIN015566","Ingredient_name": "alpha-iron(cis)","Alias": "NA","Ingredient_formula": "C14H22O","Ingredient_Smile": "CC1CC=C(C(C1(C)C)C=CC(=O)C)C","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "31322","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
alpha-iron(trans)
{"Ingredient_id": "HBIN015567","Ingredient_name": "alpha-iron(trans)","Alias": "NA","Ingredient_formula": "C14H22O","Ingredient_Smile": "CC1CC=C(C(C1(C)C)C=CC(=O)C)C","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "31323","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
arteamisinine i
{"Ingredient_id": "HBIN016926","Ingredient_name": "arteamisinine i","Alias": "NA","Ingredient_formula": "C13H18O2","Ingredient_Smile": "CC1CCC2C3C1CC=C(C3OC2=O)C","Ingredient_weight": "0","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "1782","TCMSP_id": "NA","TCM_ID_id": "6623","PubChem_id": "NA","DrugBank_id": "NA"}
