Exact Mass: 206.1742672
Exact Mass Matches: 206.1742672
Found 194 metabolites which its exact mass value is equals to given mass value 206.1742672,
within given mass tolerance error 0.01 dalton. Try search metabolite list with more accurate mass tolerance error
0.001 dalton.
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].
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
alpha-Irone
D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids alpha-Irone is a flavouring ingredien Flavouring ingredient
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 .
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
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.
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.
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.
[S-(R*,S*)]- 3-Methyl-6-(1-methyl-5-hexenyl)-2-cyclohexen-1-one
3-Buten-2-one, 4-(2,5,6,6-tetramethyl-1(or 2)-cyclohexen-1-yl)-
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.
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
(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
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
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)
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
α-Cetone
D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids
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-Methyl-4-(4-methyl-3-pentenyl)cyclohex-3-ene-1-carbaldehyde
(4S,5S)-(-)-4-METHOXYMETHYL-2-METHYL-5-PHENYL-2-OXAZOLINE
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
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.
4-Isopropyl-6-methylene-3,4,4a,5,6,7,8,8a-octahydro-1(2H)-naphthalenone
96-76-4
2,4-Di-tert-butylphenol is an endogenous metabolite. 2,4-Di-tert-butylphenol is an endogenous metabolite.
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).
4-Methyl-3-cyclohexenyl 4-methyl-3-pentenyl ketone
3-(4-Butyl-5,5-dimethyl-1,3-cyclopentadienyl)propanal
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
1-Oxaspiro[4.5]deca-3,6-diene, 2,7-dimethyl-10-(1-methylethyl)-
(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
(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
4a,8,8-trimethyl-hexahydro-1h-cyclopropa[e]naphthalen-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"}
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"}
