Exact Mass: 222.1116704

Exact Mass Matches: 222.1116704

Found 500 metabolites which its exact mass value is equals to given mass value 222.1116704, within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error 0.01 dalton.

(+)-Dehydrovomifoliol

(4S)-4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-oxobut-1-enyl]cyclohex-2-en-1-one;(6S)-6-hydroxy-3-oxo-alpha-ionone

C13H18O3 (222.1255878)

(+)-dehydrovomifoliol, also known as (6s)-6-hydroxy-3-oxo-alpha-ionone, is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. Thus, (+)-dehydrovomifoliol is considered to be an isoprenoid lipid molecule (+)-dehydrovomifoliol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). (+)-dehydrovomifoliol can be found in rice, which makes (+)-dehydrovomifoliol a potential biomarker for the consumption of this food product. (6S)-dehydrovomifoliol is a dehydrovomifoliol that has S-configuration at the chiral centre. It has a role as a plant metabolite. It is an enantiomer of a (6R)-dehydrovomifoliol. Dehydrovomifoliol is a natural product found in Psychotria correae, Dendrobium loddigesii, and other organisms with data available.

3-Isobutyl-1-methylxanthine

1-methyl-3-(2-methylpropyl)-2,3,6,9-tetrahydro-1H-purine-2,6-dione

C10H14N4O2 (222.1116704)

D004791 - Enzyme Inhibitors > D010726 - Phosphodiesterase Inhibitors

Buthionine sulfoximine

2-amino-4-[butyl(imino)oxo-lambda6-sulfanyl]butanoic acid

C8H18N2O3S (222.1038078)

Buthionine Sulfoximine is a synthetic amino acid. Buthionine sulfoximine irreversibly inhibits gamma-glutamylcysteine synthase, thereby depleting cells of glutathione, a metabolite that plays a critical role in protecting cells against oxidative stress, and resulting in free radical-induced apoptosis. Elevated glutathione levels are associated with tumor cell resistance to alkylating agents and platinum compounds. By depleting cells of glutathione, this agent may enhance the in vitro and in vivo cytotoxicities of various chemotherapeutic agents in drug-resistant tumors. Buthionine sulfoximine may also exhibit antiangiogenesis activity. (NCI04) D020011 - Protective Agents > D011837 - Radiation-Protective Agents D009676 - Noxae > D000963 - Antimetabolites D011838 - Radiation-Sensitizing Agents D000970 - Antineoplastic Agents D004791 - Enzyme Inhibitors Buthionine sulfoximine. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=5072-26-4 (retrieved 2024-09-04) (CAS RN: 5072-26-4). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

6-Amylmercaptopurine

C10H14N4S (222.0939124)

DL-Glutamic acid gamma-anilide

C11H14N2O3 (222.1004374)

Dehydrovomifoliol

4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-oxobut-1-en-1-yl]cyclohex-2-en-1-one

C13H18O3 (222.1255878)

Isolated from rice husks (Oryza sativa L. cv Koshihikari). Dehydrovomifoliol is found in tea, cereals and cereal products, and common grape. Dehydrovomifoliol is found in cereals and cereal products. Dehydrovomifoliol is isolated from rice husks (Oryza sativa L. cv Koshihikari).

1-Hydroxyibuprofen

2-[4-(1-hydroxy-2-methylpropyl)phenyl]propanoic acid

C13H18O3 (222.1255878)

1-Hydroxyibuprofen is a metabolite of ibuprofen. Ibuprofen is a nonsteroidal anti-inflammatory drug (NSAID) used for relief of symptoms of arthritis, fever, as an analgesic (pain reliever), especially where there is an inflammatory component, and dysmenorrhea. Ibuprofen is known to have an antiplatelet effect, though it is relatively mild and somewhat short-lived when compared with aspirin or other better-known antiplatelet drugs. (Wikipedia)

Glycylphenylalanine

2-[(2-amino-1-hydroxyethylidene)amino]-3-phenylpropanoic acid

C11H14N2O3 (222.1004374)

Glycyl-Phenylalanine is a dipeptide composed of glycine and phenylalanine. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis. This dipeptide has not yet been identified in human tissues or biofluids and so it is classified as an Expected metabolite.

Isopropyl beta-D-glucoside

2-(hydroxymethyl)-6-(propan-2-yloxy)oxane-3,4,5-triol

C9H18O6 (222.1103328)

Isopropyl beta-D-glucoside is found in herbs and spices. Isopropyl beta-D-glucoside is present in fenne Present in fennel. Isopropyl beta-D-glucoside is found in herbs and spices.

Phenylalanylglycine

2-[(2S)-2-amino-3-phenylpropanamido]acetic acid

C11H14N2O3 (222.1004374)

Phenylalanylglycine is a dipeptide composed of phenylalanine and glycine. It is an incomplete breakdown product of protein digestion or protein catabolism. Dipeptides are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Some dipeptides are known to have physiological or cell-signalling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis.

Annuionone B

1,5-dimethyl-8-[(1E)-3-oxobut-1-en-1-yl]-6-oxabicyclo[3.2.1]octan-3-one

C13H18O3 (222.1255878)

Annuionone B is found in fats and oils. Annuionone B is a constituent of Helianthus annuus (sunflower) Constituent of Helianthus annuus (sunflower). Annuionone B is found in sunflower and fats and oils.

Isoamyl p-anisate

4-Methoxybenzoic acid, 3-methylbutyl ester

C13H18O3 (222.1255878)

Isoamyl p-anisate is a food flavouring agent. Food flavouring agent

2-Hydroxyibuprofen

2-[4-(2-hydroxy-2-methylpropyl)phenyl]propanoic acid

C13H18O3 (222.1255878)

2-Hydroxyibuprofen is a metabolite of ibuprofen. Ibuprofen is a nonsteroidal anti-inflammatory drug (NSAID) used for relief of symptoms of arthritis, fever, as an analgesic (pain reliever), especially where there is an inflammatory component, and dysmenorrhea. Ibuprofen is known to have an antiplatelet effect, though it is relatively mild and somewhat short-lived when compared with aspirin or other better-known antiplatelet drugs. (Wikipedia)

3-Hydroxyibuprofen

2-[4-(3-hydroxy-2-methylpropyl)phenyl]propanoic acid

C13H18O3 (222.1255878)

3-Hydroxyibuprofen is a metabolite of ibuprofen. Ibuprofen is a nonsteroidal anti-inflammatory drug (NSAID) used for relief of symptoms of arthritis, fever, as an analgesic (pain reliever), especially where there is an inflammatory component, and dysmenorrhea. Ibuprofen is known to have an antiplatelet effect, though it is relatively mild and somewhat short-lived when compared with aspirin or other better-known antiplatelet drugs. (Wikipedia)

Hexyl salicylic acid

2-HYDROXYBENZOate hexyl ester

C13H18O3 (222.1255878)

Hexyl salicylic acid belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. D000893 - Anti-Inflammatory Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D012459 - Salicylates

(2R)-2-Amino-4-(amino-butyl-oxo-lambda6-sulfanylidene)butanoic acid

(2R)-2-Amino-4-(amino-butyl-oxo-lambda6-sulphanylidene)butanoic acid

C8H18N2O3S (222.1038078)

3-Methyl-1-(2-methylpropyl)-7H-purine-2,6-dione

3-methyl-1-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

C10H14N4O2 (222.1116704)

3-Hexylsalicylic acid

3-hexyl-2-hydroxybenzoic acid

C13H18O3 (222.1255878)

D000893 - Anti-Inflammatory Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D012459 - Salicylates

3,5-Diisopropylsalicylic acid

3,5-Diisopropylsalicylic acid, sodium salt

C13H18O3 (222.1255878)

D000893 - Anti-Inflammatory Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D012459 - Salicylates

3,7-Dihydro-8-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione

8-methyl-3-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

C10H14N4O2 (222.1116704)

Decane-1-sulfonic acid

1-DECANE-sulphonic-acid

C10H22O3S (222.1289582)

DL-Buthionine sulfoximine

2-amino-4-[(butan-2-yl)(imino)oxo-λ⁶-sulfanyl]butanoic acid

C8H18N2O3S (222.1038078)

Morinamide

N-[(morpholin-4-yl)methyl]pyrazine-2-carboximidic acid

C10H14N4O2 (222.1116704)

J - Antiinfectives for systemic use > J04 - Antimycobacterials > J04A - Drugs for treatment of tuberculosis C254 - Anti-Infective Agent > C52588 - Antibacterial Agent > C280 - Antitubercular Agent

3-Methyl-8-(2-methylpropyl)-7H-purine-2,6-dione

3-methyl-8-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

C10H14N4O2 (222.1116704)

9-Methyl-3-(2-methylpropyl)purine-2,6-dione

9-methyl-3-(2-methylpropyl)-2,3,6,9-tetrahydro-1H-purine-2,6-dione

C10H14N4O2 (222.1116704)

3-Methyl-9-(2-methylpropyl)purine-2,6-dione

3-methyl-9-(2-methylpropyl)-2,3,6,9-tetrahydro-1H-purine-2,6-dione

C10H14N4O2 (222.1116704)

Methyl 3-epi-4,5-didehydrojasmonate

Methyl 2-[(1R,5R)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl]acetic acid

C13H18O3 (222.1255878)

Constituent of Jasminum species Methyl 3-epi-4,5-didehydrojasmonate is found in tea and herbs and spices.

Phenylalanyl-Glycine

2-[(2-amino-1-hydroxy-3-phenylpropylidene)amino]acetic acid

C11H14N2O3 (222.1004374)

Pichiacin A

C13H18O3 (222.1255878)

Placidene C

(+)-Placidene C

C13H18O3 (222.1255878)

Dehydrovomifoliol

4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-oxobut-1-en-1-yl]cyclohex-2-en-1-one

C13H18O3 (222.1255878)

1-(1-butenyl)-2,4,5-trimethoxybenzene

C13H18O3 (222.1255878)

1,2-dimethoxy-5-(3-ethoxy-1E-propenyl)-benzene

C13H18O3 (222.1255878)

3,4-Dimethoxy-5-prenylphenol

C13H18O3 (222.1255878)

2,4-Dimethoxy-6-prenylphenol

C13H18O3 (222.1255878)

2,4,6-Tri-O-methyl-D-glucopyranose|2,4,6-tri-O-methyl-D-glucose|2,4,6-tri-O-methylglucopyranose|2,4,6-tri-O-methylglucose|2,4,6-trimethyl-D-glucose|O2,O4,O6-trimethyl-D-glucose

C9H18O6 (222.1103328)

3,4-dimethoxy-6-(methoxymethyl)-tetrahydro-2h-pyran-2,5-diol

C9H18O6 (222.1103328)

5-Heptanoylresorcinol

C13H18O3 (222.1255878)

5-methyl-2-(2,2,4-trimethyl-1,3-dioxolan-4-yl)phenol|acetone thymol 8,9-diyl ketal

C13H18O3 (222.1255878)

volvalerenic acid C

C13H18O3 (222.1255878)

4,7-Dimethoxy-5-(prop-1-en-1-yl)-2H-1,3-benzodioxole

C12H14O4 (222.0892044)

3,4-Dihydro-8-hydroxy-7-(hydroxymethyl)-3,4-dimethyl-1H-2-benzopyran-1-one

C12H14O4 (222.0892044)

D-Glucose, 2,3,6-tri-O-methyl-

C9H18O6 (222.1103328)

DTXSID90576724

C12H14O4 (222.0892044)

D-Glucose, 2,3,4-tri-O-methyl-

C9H18O6 (222.1103328)

Di-Ac-3,5-Octadiyne-1,8-diol

C12H14O4 (222.0892044)

bmse010014

C12H14O4 (222.0892044)

DTXSID80561265

C13H18O3 (222.1255878)

3-butyl-4,7-dihydroxy-3H-2-benzofuran-1-one

C12H14O4 (222.0892044)

Pluchidione

C13H18O3 (222.1255878)

CHEMBL506190

C12H14O4 (222.0892044)

phomolactone B

C12H14O4 (222.0892044)

ACMC-20mvf4

C13H18O3 (222.1255878)

O2-Methyl-3,6-anhydro-L-galactose-dimethylacetal

C9H18O6 (222.1103328)

CHEMBL469641

C12H14O4 (222.0892044)

1,2,3-Tri-O-methyl-alpha-D-glucopyranose

C9H18O6 (222.1103328)

phomolactone C

C12H14O4 (222.0892044)

rel-(3R,4S)-6,8-dihydroxy-3,4-dihydro-3,4,7-trimethylisocoumarin

C12H14O4 (222.0892044)

SCHEMBL13021618

C12H14O4 (222.0892044)

4-Isopropyl-3-methoxybenzylacetat|7-acetoxythymol methyl ether

C13H18O3 (222.1255878)

annuionone B

1,5-dimethyl-8-[(1E)-3-oxobut-1-en-1-yl]-6-oxabicyclo[3.2.1]octan-3-one

C13H18O3 (222.1255878)

Ac---Jasmololone

C13H18O3 (222.1255878)

moskachan

C13H18O3 (222.1255878)

3,4-Dihydro-6-hydroxy-8-methoxy-3,5-dimethyl-1H-2-benzopyran-1-one

C12H14O4 (222.0892044)

(4E)-4-<(4-hydroxy-3-methyl-2-butenyl)oxy>benzoic acid|(4E)-4-[(4-hydroxy-3-methyl-2-butenyl)oxy]benzoic acid

C12H14O4 (222.0892044)

2-(hydroxymethyl)-5-methoxy-2-methylchromen-6-ol

C12H14O4 (222.0892044)

4,5-dimethoxy-2,3-methylenedioxy-1-propenylbenzene

C12H14O4 (222.0892044)

SCHEMBL1234975

C12H14O4 (222.0892044)

SCHEMBL11802192

C12H14O4 (222.0892044)

(E)-4-methoxy-3-methyl-6-(4-oxopent-2-en-2-yl)-2H-pyran-2-one|phomapyrone D

C12H14O4 (222.0892044)

5,7-dihydroxy-2,2,6-trimethylchroman-4-one|pallidol

C12H14O4 (222.0892044)

8-ethyl-5,7-dihydroxy-2-methyl-4-chromanone

C12H14O4 (222.0892044)

3-Deoxy-4-epiradicinol|3-epideoxyradicinol

C12H14O4 (222.0892044)

4-Methoxy-6-(1-methoxy-2-propenyl)-1,3-benzodioxole

C12H14O4 (222.0892044)

5-hydroxy-3-[(3R)-hydroxybutyl]-isobenzofuran-1(3H)-one

C12H14O4 (222.0892044)

3-Hydroxy-2-(isobutyrylamino)benzamide

C11H14N2O3 (222.1004374)

phomochromone B

C12H14O4 (222.0892044)

(R)-3-hydroxy-1-[(R)-4-hydroxy-1,3-dihydroxyisobenzofuran-1-yl]butan-2-one

C12H14O4 (222.0892044)

3-Methoxy-2-methyl-5-(1-ketopentyl)phenol

C13H18O3 (222.1255878)

3-(3,4-dihydroxyphenyl)-4-hydroxycyclohexanone

C12H14O4 (222.0892044)

cis-2-methoxy-4,5-methylenedioxycinnamyl alcohol methyl ether|melicodin B

C12H14O4 (222.0892044)

methyl 3-(3,4-dimethoxyphenyl)prop-2-enoate

C12H14O4 (222.0892044)

Soraphinol C

C13H18O3 (222.1255878)

3-oxo-di-nor-eudesma-4-en-11-oic acid

C13H18O3 (222.1255878)

C13H18O3

C13H18O3 (222.1255878)

(E,4R)-4-hydroxy-4,5,5-trimethyl-3-(3-oxobut-1-enyl)cyclohex-2-enone

C13H18O3 (222.1255878)

PROPYL 3-(3,4-DIHYDROXYPHENYL)PROP-2-ENOATE

C12H14O4 (222.0892044)

aconicaramide|N-(L-prolyl)-5-hydroxymethyl-1H-pyrrole-2-carbaldehyde

C11H14N2O3 (222.1004374)

3-hydroxy-1-(2-methoxyphenyl)penta-1,4-dione

C12H14O4 (222.0892044)

1-Alcohol-3-(3,4-Dihydroxy-3-methyl-1-butynyl)-4-hydroxybenzoic acid|4-hydroxy-3-(3,4-dihydroxy-3-methylbut-1-ynyl)benzyl alcohol

C12H14O4 (222.0892044)

3-Methoxy-2-methyl-3-oxopropyl benzoate

C12H14O4 (222.0892044)

C11H14N2O3

C11H14N2O3 (222.1004374)

(3R,4S)-6,8-dihydroxy-3,4,5,7-tetramethylisochroman

C13H18O3 (222.1255878)

ethyl 3-(4-methoxyphenyl)-3-oxopropanoate

C12H14O4 (222.0892044)

moskachan C

C13H18O3 (222.1255878)

C12H14O4

C12H14O4 (222.0892044)

methyl 11-formyl-undeca-5(Z),8(E),10(E)-trienoate

C13H18O3 (222.1255878)

2-hydroxy-1-(4-hydroxyphenyl)-5-methylhexan-3-one

C13H18O3 (222.1255878)

3,4,6-Tri-Me-Glc|3,4,6-tri-O-methyl-D-glucose|3,4,6-tri-O-methylglucose|D-gluco-2,5-Dihydroxy-3,4,6-trimethoxy-hexanal|O3,O4,O6-trimethyl-D-glucose

C9H18O6 (222.1103328)

ethyl (acetyloxy)(phenyl)acetate

C12H14O4 (222.0892044)

SCHEMBL9588937

C12H14O4 (222.0892044)

3,4-dihydro-4,8-dihydroxy-6-methoxy-7-methyl-1(2H)-naphthalenone

C12H14O4 (222.0892044)

p-Mothoxythymol acetate

C13H18O3 (222.1255878)

1,3-Benzodioxole, 4,5-dimethoxy-7-(2-propenyl)-

C12H14O4 (222.0892044)

alpha-Methyl-7-(2-hydroxyethyl)-3,4-dihydro-2H-1-benzopyran-2-methanol

C13H18O3 (222.1255878)

D-4-Acetamidophe

C11H14N2O3 (222.1004374)

Descarboxydihydrocitrinone

C12H14O4 (222.0892044)

4-hydroxy-3-methoxy-5-prenylbenzyl alcohol

C13H18O3 (222.1255878)

6-methoxy-2-(1,2-dihydroxy-2-propyl)benzofuran|6-methoxy-2-<1,2-dihydroxy-2-propyl>benzofuran

C12H14O4 (222.0892044)

2,4,6-Tri-O-methyl-mannose|2.4.6-Tri-O-methyl-D-mannose|D-manno-3,5-Dihydroxy-2,4,6-trimethoxy-hexanal|O2,O4,O6-trimethyl-D-mannose

C9H18O6 (222.1103328)

2,3,4,-Tri-O-methyl-D-galactose|2,3,4-Tri-O-methyl-D-galactopyranose|2,3,4-tri-O-methyl-D-galactose|2,3,4-Tri-O-methyl-D-galaktose|2,3,4-Tri-O-methylgalactose|O2,O3,O4-trimethyl-D-galactose

C9H18O6 (222.1103328)

2-Hydroxy-5-(1-hydroxyethyl)-beta-methylbutyrophenone

C13H18O3 (222.1255878)

3,4-Dihydro-8-hydroxy-5-(2-hydroxyethyl)-3-methyl-1H-2-benzopyran-1-one

C12H14O4 (222.0892044)

Vulcanine

C15H14N2 (222.1156924)

Benzeneacetaldehyde, .alpha.-(2-phenylethylidene)-

C16H14O (222.1044594)

Benzoic acid, 2-(acetyloxy)-, propyl ester

C12H14O4 (222.0892044)

(E)-6-(hex-2-en-2-yl)-4-methoxy-3-methyl-2H-pyran-2-one|aplysiopsene C

C13H18O3 (222.1255878)

(E)-4-methoxy-3-methyl-6-(4-methylpent-2-en-2-yl)-2H-pyran-2-one|aplysiopsene B

C13H18O3 (222.1255878)

SCHEMBL3158637

C11H14N2O3 (222.1004374)

stachyline C

C13H18O3 (222.1255878)

A natural product found in Stachylidium species.

2,3-Dihydro-5,7-dimethoxy-2-methyl-4H-1-benzopyran-4-one

C12H14O4 (222.0892044)

ethyl isoferulate

C12H14O4 (222.0892044)

Valeryl Salicylate

C12H14O4 (222.0892044)

H-Gly-Phe-OH

Glycyl-L-phenylalanine

C11H14N2O3 (222.1004374)

mono-Iso-butyl phthalate

C12H14O4 (222.0892044)

CONFIDENCE standard compound; INTERNAL_ID 4206

(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enal

NCGC00178406-02!(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enal

C12H14O4 (222.0892044)

Monoisobutyl phthalate

Isobutyl Hydrogen Phthalate

C12H14O4 (222.0892044)

A phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of isobutanol. CONFIDENCE standard compound; INTERNAL_ID 8233

DIETHYL PHTHALATE

Diethyl 1,2-benzenedicarboxylate

C12H14O4 (222.0892044)

Same as: D03804 CONFIDENCE standard compound; INTERNAL_ID 1014; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4163; ORIGINAL_PRECURSOR_SCAN_NO 4159 CONFIDENCE standard compound; INTERNAL_ID 1014; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4172; ORIGINAL_PRECURSOR_SCAN_NO 4171 CONFIDENCE standard compound; INTERNAL_ID 1014; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4139; ORIGINAL_PRECURSOR_SCAN_NO 4136 CONFIDENCE standard compound; INTERNAL_ID 1014; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4166; ORIGINAL_PRECURSOR_SCAN_NO 4161 CONFIDENCE standard compound; INTERNAL_ID 1014; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3826; ORIGINAL_PRECURSOR_SCAN_NO 3822 CONFIDENCE standard compound; INTERNAL_ID 1014; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4186; ORIGINAL_PRECURSOR_SCAN_NO 4185 CONFIDENCE standard compound; INTERNAL_ID 1014; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8711; ORIGINAL_PRECURSOR_SCAN_NO 8708 CONFIDENCE standard compound; INTERNAL_ID 1014; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8697; ORIGINAL_PRECURSOR_SCAN_NO 8692 CONFIDENCE standard compound; INTERNAL_ID 1014; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8731; ORIGINAL_PRECURSOR_SCAN_NO 8728 CONFIDENCE standard compound; INTERNAL_ID 1014; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8759; ORIGINAL_PRECURSOR_SCAN_NO 8755 CONFIDENCE standard compound; INTERNAL_ID 1014; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8651; ORIGINAL_PRECURSOR_SCAN_NO 8648 CONFIDENCE standard compound; INTERNAL_ID 1014; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8671; ORIGINAL_PRECURSOR_SCAN_NO 8667 CONFIDENCE standard compound; INTERNAL_ID 8353

C12H14O4_(7R,8R)-7,8-Dihydroxy-3,5,7-trimethyl-7,8-dihydro-6H-isochromen-6-one

NCGC00380309-01_C12H14O4_(7R,8R)-7,8-Dihydroxy-3,5,7-trimethyl-7,8-dihydro-6H-isochromen-6-one

C12H14O4 (222.0892044)

7-propyltheophylline

C10H14N4O2 (222.1116704)

(7R,8R)-7,8-dihydroxy-3,5,7-trimethyl-8H-isochromen-6-one

C12H14O4 (222.0892044)

3,4,5-trimethoxycinnamic aldehyde

C12H14O4 (222.0892044)

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol

C9H18O6 (222.1103328)

Diethylphthalate

DIETHYL PHTHALATE

C12H14O4 (222.0892044)

CONFIDENCE standard compound; INTERNAL_ID 200

2-Hydroxy-3-phenoxypropyl acrylate

2-Hydroxy-3-phenoxypropyl prop-2-enoate

C12H14O4 (222.0892044)

CONFIDENCE standard compound; INTERNAL_ID 817; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4163; ORIGINAL_PRECURSOR_SCAN_NO 4159 CONFIDENCE standard compound; INTERNAL_ID 817; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4172; ORIGINAL_PRECURSOR_SCAN_NO 4171 CONFIDENCE standard compound; INTERNAL_ID 817; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4139; ORIGINAL_PRECURSOR_SCAN_NO 4136 CONFIDENCE standard compound; INTERNAL_ID 817; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4166; ORIGINAL_PRECURSOR_SCAN_NO 4161 CONFIDENCE standard compound; INTERNAL_ID 817; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4200; ORIGINAL_PRECURSOR_SCAN_NO 4198 CONFIDENCE standard compound; INTERNAL_ID 817; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4186; ORIGINAL_PRECURSOR_SCAN_NO 4185 CONFIDENCE standard compound; INTERNAL_ID 817; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8711; ORIGINAL_PRECURSOR_SCAN_NO 8708 CONFIDENCE standard compound; INTERNAL_ID 817; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8697; ORIGINAL_PRECURSOR_SCAN_NO 8692 CONFIDENCE standard compound; INTERNAL_ID 817; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8731; ORIGINAL_PRECURSOR_SCAN_NO 8728 CONFIDENCE standard compound; INTERNAL_ID 817; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8759; ORIGINAL_PRECURSOR_SCAN_NO 8755 CONFIDENCE standard compound; INTERNAL_ID 817; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8795; ORIGINAL_PRECURSOR_SCAN_NO 8790 CONFIDENCE standard compound; INTERNAL_ID 817; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8761; ORIGINAL_PRECURSOR_SCAN_NO 8756

tert-butyl hydrogen phthalate

C12H14O4 (222.0892044)

CONFIDENCE standard compound; INTERNAL_ID 818; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4163; ORIGINAL_PRECURSOR_SCAN_NO 4159 CONFIDENCE standard compound; INTERNAL_ID 818; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4172; ORIGINAL_PRECURSOR_SCAN_NO 4171 CONFIDENCE standard compound; INTERNAL_ID 818; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4139; ORIGINAL_PRECURSOR_SCAN_NO 4136 CONFIDENCE standard compound; INTERNAL_ID 818; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4166; ORIGINAL_PRECURSOR_SCAN_NO 4161 CONFIDENCE standard compound; INTERNAL_ID 818; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3826; ORIGINAL_PRECURSOR_SCAN_NO 3822 CONFIDENCE standard compound; INTERNAL_ID 818; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4186; ORIGINAL_PRECURSOR_SCAN_NO 4185 CONFIDENCE standard compound; INTERNAL_ID 818; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8711; ORIGINAL_PRECURSOR_SCAN_NO 8708 CONFIDENCE standard compound; INTERNAL_ID 818; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8697; ORIGINAL_PRECURSOR_SCAN_NO 8692 CONFIDENCE standard compound; INTERNAL_ID 818; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8731; ORIGINAL_PRECURSOR_SCAN_NO 8728 CONFIDENCE standard compound; INTERNAL_ID 818; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8759; ORIGINAL_PRECURSOR_SCAN_NO 8755 CONFIDENCE standard compound; INTERNAL_ID 818; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8795; ORIGINAL_PRECURSOR_SCAN_NO 8790 CONFIDENCE standard compound; INTERNAL_ID 818; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8761; ORIGINAL_PRECURSOR_SCAN_NO 8756

Vanillin isobutyrate

4-Formyl-2-methoxyphenyl 2-methylpropanoate

C12H14O4 (222.0892044)

CONFIDENCE standard compound; INTERNAL_ID 950; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4163; ORIGINAL_PRECURSOR_SCAN_NO 4159 CONFIDENCE standard compound; INTERNAL_ID 950; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4172; ORIGINAL_PRECURSOR_SCAN_NO 4171 CONFIDENCE standard compound; INTERNAL_ID 950; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4139; ORIGINAL_PRECURSOR_SCAN_NO 4136 CONFIDENCE standard compound; INTERNAL_ID 950; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4166; ORIGINAL_PRECURSOR_SCAN_NO 4161 CONFIDENCE standard compound; INTERNAL_ID 950; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4200; ORIGINAL_PRECURSOR_SCAN_NO 4198 CONFIDENCE standard compound; INTERNAL_ID 950; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4186; ORIGINAL_PRECURSOR_SCAN_NO 4185 CONFIDENCE standard compound; INTERNAL_ID 950; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8711; ORIGINAL_PRECURSOR_SCAN_NO 8708 CONFIDENCE standard compound; INTERNAL_ID 950; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8697; ORIGINAL_PRECURSOR_SCAN_NO 8692 CONFIDENCE standard compound; INTERNAL_ID 950; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8731; ORIGINAL_PRECURSOR_SCAN_NO 8728 CONFIDENCE standard compound; INTERNAL_ID 950; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8759; ORIGINAL_PRECURSOR_SCAN_NO 8755 CONFIDENCE standard compound; INTERNAL_ID 950; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8795; ORIGINAL_PRECURSOR_SCAN_NO 8790 CONFIDENCE standard compound; INTERNAL_ID 950; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8761; ORIGINAL_PRECURSOR_SCAN_NO 8756

MONOBUTYL PHTHALATE

C12H14O4 (222.0892044)

CONFIDENCE standard compound; INTERNAL_ID 1113; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4163; ORIGINAL_PRECURSOR_SCAN_NO 4159 CONFIDENCE standard compound; INTERNAL_ID 1113; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4172; ORIGINAL_PRECURSOR_SCAN_NO 4171 CONFIDENCE standard compound; INTERNAL_ID 1113; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4139; ORIGINAL_PRECURSOR_SCAN_NO 4136 CONFIDENCE standard compound; INTERNAL_ID 1113; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4166; ORIGINAL_PRECURSOR_SCAN_NO 4161 CONFIDENCE standard compound; INTERNAL_ID 1113; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4200; ORIGINAL_PRECURSOR_SCAN_NO 4198 CONFIDENCE standard compound; INTERNAL_ID 1113; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4186; ORIGINAL_PRECURSOR_SCAN_NO 4185 CONFIDENCE standard compound; INTERNAL_ID 1113; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8711; ORIGINAL_PRECURSOR_SCAN_NO 8708 CONFIDENCE standard compound; INTERNAL_ID 1113; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8697; ORIGINAL_PRECURSOR_SCAN_NO 8692 CONFIDENCE standard compound; INTERNAL_ID 1113; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8731; ORIGINAL_PRECURSOR_SCAN_NO 8728 CONFIDENCE standard compound; INTERNAL_ID 1113; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8759; ORIGINAL_PRECURSOR_SCAN_NO 8755 CONFIDENCE standard compound; INTERNAL_ID 1113; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8795; ORIGINAL_PRECURSOR_SCAN_NO 8790 CONFIDENCE standard compound; INTERNAL_ID 1113; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8761; ORIGINAL_PRECURSOR_SCAN_NO 8756 Monobutyl phthalate, a major metabolite of dibutyl phthalate (DBP), possesses antiandrogenic effects. Monobutyl phthalate is an embryotoxicant[1][2]. Monobutyl phthalate, a major metabolite of dibutyl phthalate (DBP), possesses antiandrogenic effects. Monobutyl phthalate is an embryotoxicant[1][2].

Hexylparaben

Hexyl 4-hydroxybenzoate

C13H18O3 (222.1255878)

CONFIDENCE standard compound; INTERNAL_ID 1384; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5332; ORIGINAL_PRECURSOR_SCAN_NO 5329 CONFIDENCE standard compound; INTERNAL_ID 1384; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5339; ORIGINAL_PRECURSOR_SCAN_NO 5335 CONFIDENCE standard compound; INTERNAL_ID 1384; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5308; ORIGINAL_PRECURSOR_SCAN_NO 5303 CONFIDENCE standard compound; INTERNAL_ID 1384; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5337; ORIGINAL_PRECURSOR_SCAN_NO 5334 INTERNAL_ID 1384; DATASET 20200303_ENTACT_RP_MIX506; CONFIDENCE standard compound; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5337; ORIGINAL_PRECURSOR_SCAN_NO 5334 ORIGINAL_ACQUISITION_NO 5351; CONFIDENCE standard compound; INTERNAL_ID 1384; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_PRECURSOR_SCAN_NO 5350 CONFIDENCE standard compound; INTERNAL_ID 1384; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5351; ORIGINAL_PRECURSOR_SCAN_NO 5350

Apiole_major

C12H14O4 (222.0892044)

3,4,5-trimethoxycinnamic aldehyde_major

C12H14O4 (222.0892044)

Apiole

Apiole (parsley)

C12H14O4 (222.0892044)

A natural product found in Petroselinum sativum.

Phe Gly

C11H14N2O3 (222.1004374)

Gly Phe

C11H14N2O3 (222.1004374)

N-methylepibatidine

C12H15ClN2 (222.09237)

4-Aminohippurate

C11H14N2O3 (222.1004374)

Valeroyl Salicylate

2-[(1-oxopentyl)oxy]-benzoic acid

C12H14O4 (222.0892044)

3,4,5-TRIMETHOXYCINNAMALDEHYDE

C12H14O4 (222.0892044)

Hydroxyibuprofen

2-Hydroxy Ibuprofen

C13H18O3 (222.1255878)

2E,4E,8E,10E-Dodecatetraenedioic acid

C12H14O4 (222.0892044)

Gly-phe

2-(2-amino-3-phenylpropanamido)acetic acid

C11H14N2O3 (222.1004374)

A dipeptide formed from glycine and L-phenylalanine residues.

Phe-gly

2-(2-aminoacetamido)-3-phenylpropanoic acid

C11H14N2O3 (222.1004374)

A dipeptide formed from L-phenylalanine and glycine residues.

3-Methoxy-4-hydroxyphenylvalerolactone

5-(3-Methoxy-4-hydroxyphenyl)-gamma-valerolactone

C12H14O4 (222.0892044)

Isodillapiole

4,5-dimethoxy-6-[(1E)-prop-1-en-1-yl]-2H-1,3-benzodioxole

C12H14O4 (222.0892044)

AKS-bbb/456

7,8-dihydroxy-3,5,7-trimethyl-7,8-dihydro-6H-isochromen-6-one

C12H14O4 (222.0892044)

Isopropyl b-D-glucoside

2-(hydroxymethyl)-6-(propan-2-yloxy)oxane-3,4,5-triol

C9H18O6 (222.1103328)

Piperhydronic acid

5-(3,4-Methylenedioxyphenyl)pentanoic acid

C12H14O4 (222.0892044)

FEMA 2913

Propanoic acid, 2-methyl-, 1,3-benzodioxol-5-ylmethyl ester

C12H14O4 (222.0892044)

Isobutavan

4-Formyl-2-methoxyphenyl 2-methylpropanoate

C12H14O4 (222.0892044)

(Z)-3-(2,4,5-Trimethoxyphenyl)-2-propenal

(2Z)-3-(2,4,5-trimethoxyphenyl)prop-2-enal

C12H14O4 (222.0892044)

Isoamyl p-anisate

4-Methoxybenzoic acid, 3-methylbutyl ester

C13H18O3 (222.1255878)

3-Hydroxy-6-methoxy-2,2-dimethyl-4-chromanone

2,3-Dihydro-3-hydroxy-6-methoxy-2,2-dimethyl-4H-1-benzopyran-4-one

C12H14O4 (222.0892044)

FA 12:5;O2

2E,4E,8E,10E-Dodecatetraenedioic acid

C12H14O4 (222.0892044)

2,4,5-Trimethoxycinnamaldehyde

C12H14O4 (222.0892044)

Ethyl 2-methyl-2-(2-methylphenoxy)propanoate

C13H18O3 (222.1255878)

3-(2-ETHYL-4-FLUOROPHENYL)ACRYLICACIDETHYLESTER

C13H15FO2 (222.1056022)

2-(Tert-Butoxycarbonyl)Phenylboronic acid

C11H15BO4 (222.106334)

2-Methyl-2-propanyl 3-(methylamino)-1-azetidinecarboxylate hydroc hloride (1:1)

C9H19ClN2O2 (222.1134984)

Thiourea, N-(aminoiminomethyl)-N-methyl-N-(2-methylphenyl)- (9CI)

C10H14N4S (222.0939124)

1-Methyl-4-(6-nitropyridin-3-yl)piperazine

C10H14N4O2 (222.1116704)

1-Boc-2-Aminomethyl-azetidinehydrochloride

C9H19ClN2O2 (222.1134984)

2-(2,2-Dimethyl-propionylamino)-isonicotinic acid

C11H14N2O3 (222.1004374)

3-(2,2-DIMETHYL-PROPIONYLAMINO)-ISONICOTINIC ACID

C11H14N2O3 (222.1004374)

methyl 2-(3-methyl-4-propan-2-ylphenoxy)acetate

C13H18O3 (222.1255878)

2-METHYL-4-OXO-4-(2-METHOXYPHENYL)BUTYRIC ACID

C12H14O4 (222.0892044)

3-(TERT-BUTOXYCARBONYL)BENZOICACID

C12H14O4 (222.0892044)

5-Formylfuran-2-boronic acid pinacol ester

C11H15BO4 (222.106334)

tert-butyl N-(azetidin-3-ylmethyl)carbamate hydrochloride

C9H19ClN2O2 (222.1134984)

tert-Butyl 3-(aminomethyl)azetidine-1-carboxylate hydrochloride

C9H19ClN2O2 (222.1134984)

AC-TYR-NH2

C11H14N2O3 (222.1004374)

5-(3-Boronophenyl)pentanoic acid

C11H15BO4 (222.106334)

Ethyl 1-methyl-7-oxo-4,5,6,7-tetrahydro-1H-indazole-3-carboxylate

C11H14N2O3 (222.1004374)

1-(5-Nitropyridin-2-yl)-4-piperidinamine

C10H14N4O2 (222.1116704)

1-[2-HYDROXY-6-(ISOPENTYLOXY)PHENYL]ETHAN-1-ONE

C13H18O3 (222.1255878)

N-(2-nitro-4-propylphenyl)acetamide

C11H14N2O3 (222.1004374)

2-nitro-5-piperidin-1-ylphenol

C11H14N2O3 (222.1004374)

Propyl beta-D-glucopyranoside

C9H18O6 (222.1103328)

3-Methyl-Butanoic Acid (3,6-Dioxo-1,4-Cyclohexadien-1-Yl)Methyl Este

C12H14O4 (222.0892044)

ethyl 5-(3-hydroxyphenyl)pentanoate

C13H18O3 (222.1255878)

Vermiparin

C13H18O3 (222.1255878)

(r)-4-benzyloxymethyl-2,2-dimethyl-1,3-dioxolane

C13H18O3 (222.1255878)

Benzonitrile, 2-(4-piperidinyl)-

C12H15ClN2 (222.09237)

5-(2-phenylphenyl)-2H-tetrazole

5-([1,1-Biphenyl]-2-YL)-2H-tetrazole

C13H10N4 (222.090542)

3,5-di(propan-2-yloxy)benzaldehyde

C13H18O3 (222.1255878)

p-Hexyloxybenzoic Acid

C13H18O3 (222.1255878)

(Azetidin-3-yl)(methyl)carbamic acid tert-butyl ester hydrochloride

C9H19ClN2O2 (222.1134984)

(2S,3S)-3-Amino-N-cyclopropyl-2-hydroxyhexanamide hydrochloride

C9H19ClN2O2 (222.1134984)

1-[4-(METHYLTHIO)BENZYL]PIPERAZINE

C12H18N2S (222.1190628)

3-Hydroxy-1-adamantyl acrylate

C13H18O3 (222.1255878)

(3-(CYCLOPENTYLOXY)-4-METHOXYPHENYL)METHANOL

C13H18O3 (222.1255878)

Benzoic acid,4-(pentyloxy)-, methyl ester

C13H18O3 (222.1255878)

4-(4-NITRO-PHENOXY)-PIPERIDINE

C11H14N2O3 (222.1004374)

6-Methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridine

C15H14N2 (222.1156924)

4-(2-methyl-4-nitrophenyl)morpholine

C11H14N2O3 (222.1004374)

2-Fluoro-4-(4-methyl-1-piperazinyl)benzaldehyde

C12H15FN2O (222.11683519999997)

1-(2-Fluorophenyl)cyclohexanecarboxylic acid

C13H15FO2 (222.1056022)

1-(3-Fluorophenyl)cyclohexanecarboxylic acid

C13H15FO2 (222.1056022)

4-Cyano-4-phenylpiperidine hydrochloride

C12H15ClN2 (222.09237)

BENZYL (2-(METHYLAMINO)-2-OXOETHYL)CARBAMATE

C11H14N2O3 (222.1004374)

1,1,3,3-tetramethyl-1,3-diethoxydisiloxane

C8H22O3Si2 (222.1107422)

heptamethyltrisiloxane

C7H22O2Si3 (222.0927552)

Benzenamine,N-[3-(phenylamino)-2-propen-1-ylidene]-

C15H14N2 (222.1156924)

2-N-Boc-amino-3-formylpyridine

C11H14N2O3 (222.1004374)

4-TERT-BUTYL-2-TRIFLUOROMETHYLCYCLOHEXANONE

C11H17F3O (222.12314279999998)

(2R)-2-(4-tert-butylphenoxy)propanoate

C13H18O3 (222.1255878)

Benzeneacetic acid,4-methoxy-a,a-dimethyl-, ethyl ester

C13H18O3 (222.1255878)

2-Methoxy-6-(pyrrolidin-1-yl)nicotinic acid

C11H14N2O3 (222.1004374)

2-(4-ISOPROPYLPHENOXY)-2-METHYLPROPANOIC ACID

C13H18O3 (222.1255878)

3-Methoxy-4-(3-methylbutoxy)benzaldehyde

C13H18O3 (222.1255878)

4-Butoxy-3-ethoxybenzaldehyde

C13H18O3 (222.1255878)

(3-Butoxy-5-formylphenyl)boronic acid

C11H15BO4 (222.106334)

tert-Butyl (R)-2-hydroxy-3-phenylpropionate

C13H18O3 (222.1255878)

7-HYDROXY-2,3,4,5-TETRAHYDRO-1H-BENZO[E][1,4]DIAZEPINE-2-CARBOXYLICACIDMETHYLESTER

C11H14N2O3 (222.1004374)

3-BUTOXYCARBONYLPHENYLBORONIC ACID

C11H15BO4 (222.106334)

1-(4-Fluorophenyl)cyclohexanecarboxylic acid

C13H15FO2 (222.1056022)

(2-FLUOROPHENYL)(4-METHYLPIPERAZIN-1-YL)METHANONE

C12H15FN2O (222.11683519999997)

3-Amino-4-morpholin-4-yl-benzoic acid

C11H14N2O3 (222.1004374)

triethylammonium dimethyldithiocarbamate

C9H22N2S2 (222.1224332)

(4-(tert-Butoxycarbonyl)phenyl)boronic acid

C11H15BO4 (222.106334)

5-METHYL-2-P-TOLYL-1H-BENZO[D]IMIDAZOLE

C15H14N2 (222.1156924)

methyl 2-[4-(2-methylpropoxy)phenyl]acetate

C13H18O3 (222.1255878)

ethyl 8-chloro-6-hydroxyoctanate

C10H19ClO3 (222.1022654)

DIETHYLDITHIOCARBAMIC ACID DIETHYLAMINE SALT

C9H22N2S2 (222.1224332)

1,4-Bis(trimethylsilyl)benzene

1,4-Phenylenebis(trimethylsilane)

C12H22Si2 (222.1259972)

(BENZO-18-CROWN-6)-4-YLAMINE

C15H14N2 (222.1156924)

Cyclohexanecarboxylic acid, 3-fluorophenyl ester

C13H15FO2 (222.1056022)

4-(3-Nitrobenzyl)morpholine

C11H14N2O3 (222.1004374)

ethyl 5-(4-hydroxyphenyl)pentanoate

C13H18O3 (222.1255878)

2-Tetrahydropyranyl-5-norbornen-2-carboxylate

C13H18O3 (222.1255878)

3,5-Di(2-pyridyl)pyrazole

C13H10N4 (222.090542)

diamyl sulfite

C10H22O3S (222.1289582)

H-Gly-D-Phe-OH

C11H14N2O3 (222.1004374)

2-Propanamine,2-methyl-N-[(4-nitrophenyl)methylene]-, N-oxide

C11H14N2O3 (222.1004374)

[6-(4-Morpholinylmethyl)-3-pyridinyl]boronic acid

C10H15BN2O3 (222.117567)

2-Pentyl-6,7-dihydrobenzo[b]thiophen-4(5H)-one

C13H18OS (222.1078298)

N-(2-ISOPROPYL-4-NITROPHENYL)ACETAMIDE

C11H14N2O3 (222.1004374)

N-(2-ISOPROPYL-6-NITROPHENYL)ACETAMIDE

C11H14N2O3 (222.1004374)

4,4-diphenylbut-3-en-2-one

C16H14O (222.1044594)

2-[(2-ethynylimidazol-1-yl)methoxy]ethyl-trimethylsilane

C11H18N2OSi (222.1188338)

POTASSIUM UNDECYLENATE

C11H19KO2 (222.1022054)

3-Borono-5-t-butylbenzoic acid

C11H15BO4 (222.106334)

(3S)-3-Amino-N-cyclopropyl-2-hydroxyhexanamide hydrochloride

C9H19ClN2O2 (222.1134984)

2-Ethoxy-4-(2-methyl-2-propanyl)benzoic acid

C13H18O3 (222.1255878)

Detomidine hydrochloride

C12H15ClN2 (222.09237)

D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D006993 - Hypnotics and Sedatives C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C87053 - Adrenergic Agonist D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D000322 - Adrenergic Agonists D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics Detomidine hydrochloride, an imidazole derivative, is a potent α2-adrenergic agonist. Detomidine hydrochloride produces dose-dependent analgesic effects[1][2].

Ethanol, 2-butoxy-,1-benzoate

C13H18O3 (222.1255878)

1-BENZYL-3-METHYL-1H-INDAZOLE

C15H14N2 (222.1156924)

3-tert-Butoxycarbonylphenylboronic acid

C11H15BO4 (222.106334)

Benzene,1,3-bis(trimethylsilyl)-

C12H22Si2 (222.1259972)

9-(2-Hydroxyethyl)anthracene

C16H14O (222.1044594)

(5-METHYL-6-MORPHOLINOPYRIDIN-3-YL)BORONIC ACID

C10H15BN2O3 (222.117567)

4-(2-NITROBENZYL)MORPHOLINE

C11H14N2O3 (222.1004374)

DL-MANDELIC ACID ISOAMYL ESTER

C13H18O3 (222.1255878)

2-(3,4-diMethylphenyl)H-iMidazo[1,2-a]pyridine

C15H14N2 (222.1156924)

1-(4-nitrophenyl)piperidin-3-ol

C11H14N2O3 (222.1004374)

1-CYCLOPROPYLNAPHTHALENE

C16H14O (222.1044594)

3,5-Heptanedione,2,2,6,6-tetramethyl-, ion(1-), potassium (1:1)

C11H19KO2 (222.1022054)

1,1,1,3,5,5,5-Heptamethyltrisiloxane

C7H22O2Si3 (222.0927552)

methyl 6-morpholinonicotinate

C11H14N2O3 (222.1004374)

5-(tert-Butylcarbamoyl)pyridine-3-boronic acid

C10H15BN2O3 (222.117567)

(3-Formyl-5-methyl-2-propoxyphenyl)boronic acid

C11H15BO4 (222.106334)

Cyanamide,N,N-bis(phenylmethyl)-

C15H14N2 (222.1156924)

5-AMINO-2-MORPHOLIN-4-YL-BENZOIC ACID

C11H14N2O3 (222.1004374)

2,2,5,5-tetramethyl-3-imidazoline-1-oxyl-carboxylic acid, sodium salt, free radical

C9H15N2NaO3+ (222.098032)

Acetone peroxide

C9H18O6 (222.1103328)

[4-(3-Ethoxy-3-oxopropyl)phenyl]boronic acid

C11H15BO4 (222.106334)

(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid

C10H14N4O2 (222.1116704)

1,2-Bis(trimethylsilyl)benzene

C12H22Si2 (222.1259972)

tetrahydro-3,3,5,5-tetrakis(hydroxymethyl)pyran-4-ol

C9H18O6 (222.1103328)

1-(2-METHYL-THIAZOL-4-YLMETHYL)-PIPERAZINE DIHYDROCHLORIDE

C13H18O3 (222.1255878)

4-(3-Methyl-4-nitrophenyl)morpholine

C11H14N2O3 (222.1004374)

1-(TRIFLUOROMETHYL)VINYL BORONIC ACID HEXYLENE GLYCOL ESTER

C9H14BF3O2 (222.103889)

TERT-BUTYL(5-FORMYLPYRIDIN-2-YL)CARBAMATE

C11H14N2O3 (222.1004374)

Benzyl (1-amino-1-oxo-2-propanyl)carbamate

C11H14N2O3 (222.1004374)

2-Nitro-5-(1-piperazinyl)aniline

C10H14N4O2 (222.1116704)

5,8-DIMETHOXY-2,2-DIMETHYLCHROMAN

C13H18O3 (222.1255878)

(R)-tert-Butyl 3-aminopyrrolidine-1-carboxylate hydrochloride

C9H19ClN2O2 (222.1134984)

5-Norbornene-2-carboxylic tetrahydrofurfuryl ester

C13H18O3 (222.1255878)

1-(5-nitro-2-pyridyl)-1,4-diazepane

C10H14N4O2 (222.1116704)

3-Fluorophenylboronic Acid Pinacol Ester

C12H16BFO2 (222.12273180000003)

1-(2-methylpropyl)-3,4-dihydro-1H-isochromene-6,7-diol

C13H18O3 (222.1255878)

methyl 2-acetamido-3-(pyridin-3-yl)propanoate

C11H14N2O3 (222.1004374)

α-ethoxy-isobutyric acid benzyl ester

C13H18O3 (222.1255878)

2-PHENYL-2-PYRIDIN-2-YL-BUTYRONITRILE

C15H14N2 (222.1156924)

1,3-diphenyl-2-buten-1-one

C16H14O (222.1044594)

2-(5-chloro-1H-indol-3-yl)-N,N-dimethylethanamine

C12H15ClN2 (222.09237)

1,5-Diphenyltetrazole

C13H10N4 (222.090542)

2-O-BENZYL-3-O-ALLYL-SN-GLYCEROL

C13H18O3 (222.1255878)

1H-Pyrazole,4,5-dihydro-1,3-diphenyl-

C15H14N2 (222.1156924)

(2-(ISOBUTOXYCARBONYL)PHENYL)BORONIC ACID

C11H15BO4 (222.106334)

4-(2-Tetrahydropyranyloxy)phenylboronic acid

C11H15BO4 (222.106334)

1-Allyl-3-vinyl-1H-imidazol-3-ium tetrafluoroborate

C8H11BF4N2 (222.0951364)

tert-Butyl (6-formylpyridin-2-yl)carbamate

C11H14N2O3 (222.1004374)

tert-Butyl 3-aminopyrrolidine-1-carboxylate hydrochloride

C9H19ClN2O2 (222.1134984)

2-hydroxy-7-phenylheptanoic acid

C13H18O3 (222.1255878)

1,4-DIPHENYL-BUT-3-YN-2-OL

C16H14O (222.1044594)

Benzenepropanoic acid,a-hydroxy-, 1,1-dimethylethyl ester,(S)-

C13H18O3 (222.1255878)

scandium isopropoxide

C9H21O3Sc (222.10497560000002)

PIPERIDINE-4-CARBOXYLIC ACID (4-FLUORO-PHENYL)-AMIDE

C12H15FN2O (222.11683519999997)

2,7-dicyano-2,7-dimethyl-3,6-diazaocta-3,5-dien-3,6-dioxide

C10H14N4O2 (222.1116704)

3-(3-M-TOLYL-UREIDO)-PROPIONIC ACID

C11H14N2O3 (222.1004374)

l-Buthionine sulfoximine

L-Buthionine (S,R)-sulfoximine

C8H18N2O3S (222.1038078)

C471 - Enzyme Inhibitor > C2130 - Gamma-Glutamylcysteine Synthetase Inhibitor

5-AMINO-2-FLUORO-4-PYRIDINECARBOXYLICACID

C13H18O3 (222.1255878)

6-Pivalamidonicotinic acid

C11H14N2O3 (222.1004374)

Triafungin

C13H10N4 (222.090542)

C254 - Anti-Infective Agent > C514 - Antifungal Agent

1H-Inden-1-one,2,3-dihydro-2-(phenylmethyl)-

C16H14O (222.1044594)

2-PYRIDIN-3-YL-QUINAZOLIN-4-YLAMINE

C13H10N4 (222.090542)

2,4-DIPHENYL-3-BUTYN-2-OL

C16H14O (222.1044594)

3-(3-(TERT-BUTYL)-4-HYDROXYPHENYL)PROPANOIC ACID

C13H18O3 (222.1255878)

(3-((Tetrahydro-2H-pyran-2-yl)oxy)phenyl)boronic acid

C11H15BO4 (222.106334)

METHYL 2-(PIPERAZIN-1-YL)PYRIMIDINE-5-CARBOXYLATE

C10H14N4O2 (222.1116704)

2-hydroxy-4-piperazin-1-ylbenzoic acid

C11H14N2O3 (222.1004374)

2-FLUOROPHENYLBORONIC ACID, PINACOL ESTER

C12H16BFO2 (222.12273180000003)

6-(PYRIDIN-4-YL)-1,8-NAPHTHYRIDIN-2-AMINE

C13H10N4 (222.090542)

1-Naphthol,phosphate

C16H14O (222.1044594)

4-Fluoro-N-(4-piperidinyl)benzamide

C12H15FN2O (222.11683519999997)

1H-Pyrrolo[2,3-b]pyridine,5-(4-ethylphenyl)-(9CI)

C15H14N2 (222.1156924)

methyl 2-(trimethylsilylmethyl)benzoate

C12H18O2Si (222.1076008)

(S)-1-BENZYLOXY-BUT-3-YN-2-OL

C9H19ClN2O2 (222.1134984)

5-Pivalamidonicotinic acid

C11H14N2O3 (222.1004374)

2-(5-methyl-2-propan-2-ylphenoxy)propanoic acid

C13H18O3 (222.1255878)

4-FLUORO-3-(4-METHYLPIPERAZIN-1-YL)BENZALDEHYDE

C12H15FN2O (222.11683519999997)

2-HYDROXYPHENYLBORONIC ACID THP-ETHER

C11H15BO4 (222.106334)

1,3-Dioxolane,2,2-dimethyl-4-[(phenylmethoxy)methyl]-

C13H18O3 (222.1255878)

4-(4-Nitrobenzyl)morpholine

C11H14N2O3 (222.1004374)

1,1-diethoxy-3-phenylpropan-2-one

C13H18O3 (222.1255878)

2-BOC-AMINO-4-FORMYLPYRIDINE

C11H14N2O3 (222.1004374)

CHLORODIMETHYL(OCTYLOXY)SILANE

C10H23ClOSi (222.1206618)

1-(9-Anthracenyl)ethanol

C16H14O (222.1044594)

2-AMINO-2-METHYL-(3-(3,4-METHYLENEDIOXYPHENYL))PROPANAMIDE

C11H14N2O3 (222.1004374)

2-METHYL-2-PHENYL-INDAN-1-ONE

C16H14O (222.1044594)

5-BIPHENYL-3-YL-2H-TETRAZOLE

C13H10N4 (222.090542)

2-(4-fluorophenyl)-4,4,6-trimethyl-1,3,2-dioxaborinate

C12H16BFO2 (222.12273180000003)

4-PIPERIDIN-4-YLBENZONITRILE

C12H15ClN2 (222.09237)

t-Hexyl peroxybenzoate

C13H18O3 (222.1255878)

1-Methyl-4-(5-nitropyridin-2-yl)piperazine

C10H14N4O2 (222.1116704)

1-(2-Methoxy-4-nitrophenyl)pyrrolidine

C11H14N2O3 (222.1004374)

4-phenyl-2,3-dihydro-1h-1,5-benzodiazepine

C15H14N2 (222.1156924)

4-(pyrrolidin-1-ylmethyl)benzonitrile

C12H15ClN2 (222.09237)

N-(2-(4-Nitrophenoxy)ethyl)cyclopropanamine

C11H14N2O3 (222.1004374)

TERT-BUTYL(4-CHLOROBUTOXY)DIMETHYLSILANE

C10H23ClOSi (222.1206618)

1H-Pyrrolo[2,3-b]pyridine, 4-chloro-2-(1,1-dimethylethyl)-5-Methyl-

C12H15ClN2 (222.09237)

Methyl 5-Morpholinonicotinate

C11H14N2O3 (222.1004374)

3-ethoxy-4-(2-methylpropoxy)benzaldehyde

C13H18O3 (222.1255878)

6-phenylmethoxyhexanoic acid

C13H18O3 (222.1255878)

2-[3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-yl(methyl)amino]acetic acid

C11H14N2O3 (222.1004374)

2-(4-CHLOROBENZYL)-2,5-DIAZA-BICYCLO[2.2.1]HEPTANE

C12H15ClN2 (222.09237)

Dimethyl (2-oxoheptyl)phosphonate

C9H19O4P (222.10209039999998)

1-Benzyl-1H-indol-5-ylamine

C15H14N2 (222.1156924)

4-[(2,2-DIMETHYLPROPANOYL)AMINO]NICOTINIC ACID

C11H14N2O3 (222.1004374)

3,4-o-isopropylidene-d-mannitol

C9H18O6 (222.1103328)

2-hydroxy-5-piperazin-1-ylbenzoic acid

C11H14N2O3 (222.1004374)

(s)-4-benzyloxymethyl-2,2-dimethyl-1,3-dioxolane

C13H18O3 (222.1255878)

(S)-(-)-1-(2-BROMOPHENYL)ETHYLAMINE

C11H14N2O3 (222.1004374)

Oxonazine

C9H14N6O (222.12290339999998)

Cbz-Ala-NH2

C11H14N2O3 (222.1004374)

2-(4-MORPHOLINYL)-PYRIDINE-4-CARBOXYLIC ACID METHYL ESTER

C11H14N2O3 (222.1004374)

4-(3,5-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine

C15H14N2 (222.1156924)

tert-Butyl (3-formylpyridin-4-yl)carbamate

C11H14N2O3 (222.1004374)

tert-butyl 4-formylpyridin-3-ylcarbamate

C11H14N2O3 (222.1004374)

δ-Lactone

C13H18O3 (222.1255878)

3,5-diphenyl-4,5-dihydro-1h-pyrazole

C15H14N2 (222.1156924)

[3-(3-Ethoxy-3-oxopropyl)phenyl]boronic acid

C11H15BO4 (222.106334)

3-(3,4-dimethoxyphenyl)pentan-2-one

C13H18O3 (222.1255878)

TERT-BUTYL (5-FORMYLPYRIDIN-2-YL)CARBAMATE

C11H14N2O3 (222.1004374)

3-(4-TERT-BUTYL-PHENOXY)-PROPIONIC ACID

C13H18O3 (222.1255878)

ethyl 4-(methylamino)piperidine-1-carboxylate,hydrochloride

C9H19ClN2O2 (222.1134984)

2-morpholin-4-yl-2-pyridin-3-ylacetic acid

C11H14N2O3 (222.1004374)

tert-Butyl 2-formylpyridin-4-ylcarbamate

C11H14N2O3 (222.1004374)

Thiourea, N-ethyl-N-(2,4,6-trimethylphenyl)- (9CI)

C12H18N2S (222.1190628)

hexanedioic acid,propane-1,3-diol

C9H18O6 (222.1103328)

2-Formylfuran-3-boronic acid pinacol ester

C11H15BO4 (222.106334)

1-[3-(Trimethoxysilyl)propyl]urea

C7H18N2O4Si (222.10357879999998)

Z-D-Ala-NH2

C11H14N2O3 (222.1004374)

3-(3-Phenyl-1H-1,2,4-triazol-5-yl)pyridine

C13H10N4 (222.090542)

Melitracen hydrochloride

C16H14O (222.1044594)

2-Amino-4-morpholinobenzoic Acid

C11H14N2O3 (222.1004374)

1,2-O-ISOPROPYLIDENE-3-O-BENZYL-RAC-GLYCEROL

C13H18O3 (222.1255878)

Methylethylfluoren-9-one(mixture of isomers)

C16H14O (222.1044594)

2-(2,2-dimethylpropanoylamino)pyridine-3-carboxylic acid

C11H14N2O3 (222.1004374)

Hydroxy-PEG3-acid

C9H18O6 (222.1103328)

BzDMIMCl

C12H15ClN2 (222.09237)

Potassium dodecahydroclosododecaborate

B12H12.2K (222.1329712)

1-methyl-4-(3-nitropyridin-2-yl)piperazine

C10H14N4O2 (222.1116704)

boc-piperazine hydrochloride

C9H19ClN2O2 (222.1134984)

6-(pyridin-4-yl)quinazolin-2-amine

C13H10N4 (222.090542)

1-(ANTHRACEN-2-YL)ETHANOL

C16H14O (222.1044594)

[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]boronic acid

C9H15BN4O2 (222.1288)

5-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)pyrimidin-2-ol

C10H15BN2O3 (222.117567)

2-Methyl-4-phenyl-2,3-dihydro-1H-inden-1-one

C16H14O (222.1044594)

Ethyl 4-(4-hydroxybutyl)benzoate

C13H18O3 (222.1255878)

10-chloro-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline

C12H15ClN2 (222.09237)

5-(5-BROMO-2-FLUOROPHENYL)-2H-TETRAZOLE

C9H19ClN2O2 (222.1134984)

(4aR,6aS,9aS,9bS)-6a-methyloctahydrocyclopenta[f]chromene-3,7(2H,8H)-dione

C13H18O3 (222.1255878)

Methyl 4-butoxyphenylacetate

C13H18O3 (222.1255878)

4-Hydroxy-1-(4-nitrophenyl)piperidine

C11H14N2O3 (222.1004374)

N-[2-[(2-HYDROXYETHYL)AMINO]-2-OXOETHYL]BENZENECARBOXAMIDE

C11H14N2O3 (222.1004374)

2-Amino-5-morpholinobenzoic Acid

C11H14N2O3 (222.1004374)

2-(2-ISOPROPYL-PHENOXY)-2-METHYL-PROPIONIC ACID

C13H18O3 (222.1255878)

5-Formylfuran-3-boronic acid pinacol ester

C11H15BO4 (222.106334)

3,5-Diisopropyl-4-Hydroxybenzoic Acid

C13H18O3 (222.1255878)

1-(3,4-DIHYDROXY-PHENYL)-PENTAN-1-ONE

C13H18O3 (222.1255878)

2-(4-FLUOROPHENYL)-4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLANE

C12H16BFO2 (222.12273180000003)

HCL-VAL-?[CS-N]-PYRROLIDIDE

C9H19ClN2S (222.09574039999998)

5-(4-phenylphenyl)-2H-tetrazole

C13H10N4 (222.090542)

methyl 2,2-dimethyl-3-phenylmethoxypropanoate

C13H18O3 (222.1255878)

Di-p-tolylcarbodiimide

1,3-DI-P-TOLYLCARBODIIMIDE

C15H14N2 (222.1156924)

3-(trimethoxysilyl)propyl acetate

C8H18O5Si (222.09234579999998)

chloromethoxy-tri(propan-2-yl)silane

C10H23ClOSi (222.1206618)

4-(IODOMETHYL)TETRAHYDRO-2H-PYRAN

C11H14N2O3 (222.1004374)

(3-FORMYL-2-ISOPROPOXY-5-METHYLPHENYL)BORONIC ACID

C11H15BO4 (222.106334)

7-hydroxy-7-phenylheptanoic acid

C13H18O3 (222.1255878)

Methyl 2-(3-hydroxyphenyl)-4-methylpentanoate

C13H18O3 (222.1255878)

3-(2-(Pyridin-4-yl)ethyl)-1H-indole

C15H14N2 (222.1156924)

(6R)-dehydrovomifoliol

C13H18O3 (222.1255878)

Isopropyl-beta-galactopyranoside

C9H18O6 (222.1103328)

3-(2-(2-Pyridyl)ethyl)indole

C15H14N2 (222.1156924)

1-[(3-Methylphenyl)methyl]benzimidazole

C15H14N2 (222.1156924)

D-Buthionine-(S,R)-sulfoximine

C8H18N2O3S (222.1038078)

Theophylline, n-propyl derivative

C10H14N4O2 (222.1116704)

1-(9,10-Dihydrophenanthren-2-yl)ethanone

C16H14O (222.1044594)

Hydrocinnamic acid, trimethylsilyl ester

C12H18O2Si (222.1076008)

Ethanone, 1-[5-methyl-2-[(trimethylsilyl)oxy]phenyl]-

C12H18O2Si (222.1076008)

4H-Pyrido[1,2-a]pyrimidine-3-carboxylic acid, 1,6,7,8-tetrahydro-1,6-dimethyl-4-oxo-

C11H14N2O3 (222.1004374)

3,3-Diethoxy-1-phenyl-1-propanone

C13H18O3 (222.1255878)

Anisyl isovalerate

C13H18O3 (222.1255878)

Ethyl 4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxylate

C11H14N2O3 (222.1004374)

3-Carboxymethyl-6-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one

C11H14N2O3 (222.1004374)

Methyl-4,6-DI-O-methylmannoside

C9H18O6 (222.1103328)

Propiophenone, 4-(trimethylsiloxy)-

C12H18O2Si (222.1076008)

1-(2-Trimethylsilyloxyphenyl)propan-1-one

C12H18O2Si (222.1076008)

3-Isobutyl-1-methylxanthine

C10H14N4O2 (222.1116704)

D004791 - Enzyme Inhibitors > D010726 - Phosphodiesterase Inhibitors

morinamide

C10H14N4O2 (222.1116704)

J - Antiinfectives for systemic use > J04 - Antimycobacterials > J04A - Drugs for treatment of tuberculosis C254 - Anti-Infective Agent > C52588 - Antibacterial Agent > C280 - Antitubercular Agent

AI3-23714

(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid ethyl ester

C12H14O4 (222.0892044)

C26170 - Protective Agent > C275 - Antioxidant Ethyl ferulate, a naturally lipophilic derivative of ferulic acid originally derived from Rhizoma Chuanxiong, induces heme oxygenase-1 (HO-1) and protects rat neurons against oxidative stress[1]. Ethyl ferulate also protects neurons against amyloid β peptide (1-42)-induced oxidative stress and neurotoxicity[2]. Ethyl ferulate, a naturally lipophilic derivative of ferulic acid originally derived from Rhizoma Chuanxiong, induces heme oxygenase-1 (HO-1) and protects rat neurons against oxidative stress[1]. Ethyl ferulate also protects neurons against amyloid β peptide (1-42)-induced oxidative stress and neurotoxicity[2].

15764-81-5

(4S)-4-hydroxy-4-[(E)-3-ketobut-1-enyl]-3,5,5-trimethyl-cyclohex-2-en-1-one

C13H18O3 (222.1255878)

1D-3-ammmonio-1-guanidiniumyl-1,3-dideoxy-scyllo-inositol(2+)

C7H18N4O4+2 (222.1327988)

(2S)-2-(2-azaniumylacetamido)-3-phenylpropanoate

C11H14N2O3 (222.1004374)

gamma-Glutamylanilide

C11H14N2O3 (222.1004374)

1-Guanidiniumyl-1-deoxy-scyllo-inositol(1+)

C7H16N3O5+ (222.10899060000003)

2-amino-4-(S-Butylsulfonimidoyl)butanoate

C8H18N2O3S (222.1038078)

Guanidinodeoxy-scyllo-inositol

C7H16N3O5+ (222.10899060000003)

Propyl 3-hydroxy-2-phenylbutanoate

C13H18O3 (222.1255878)

2,3,4-Trihydroxy-5-(2-methylpropylsulfanyl)pentanal

C9H18O4S (222.0925748)

Isopropyl beta-D-glucopyranoside

C9H18O6 (222.1103328)

(R)-3-Hydroxy-1-[(S)-4-hydroxy-1,3-dihydroisobenzofuran-1-yl]butan-2-one

C12H14O4 (222.0892044)

A natural product found in Pestalotiopsis virgatula.

2-Amino-4-(2-aminophenyl)-2-methyl-4-oxobutanoic acid

C11H14N2O3 (222.1004374)

Nonylsulfamate

C9H20NO3S- (222.116383)

An organic sulfamate oxoanion that is the conjugate base of nonylsulfamic acid. It has been isolated from Daphnia pulex and has been shown to cause morphological changes in the green alga Scenedesmus gutwinskii.

(7-Methyloctyl)sulfamate

C9H20NO3S- (222.116383)

An organic sulfamate oxoanion that is the conjugate base of (7-methyloctyl)sulfamic acid. It has been isolated from Daphnia pulex and has been shown to cause morphological changes in the green alga Scenedesmus gutwinskii.

Dizocilpine cation

C16H16N+ (222.1282676)

3-(1-Methylpiperidin-1-ium-1-yl)propane-1-sulfonic acid

C9H20NO3S+ (222.116383)

5-Methoxy-2-methyl-3-(3-methylbut-2-enyl)benzene-1,4-diol

C13H18O3 (222.1255878)

1-Hydroxy-1-(4-methoxyphenyl)-4-methyl-3-pentanone

C13H18O3 (222.1255878)

3,4-Dimethylbenzoic acid, trimethylsilyl ester

C12H18O2Si (222.1076008)

6-Methoxypurine, TMS derivative

C9H14N4OSi (222.09368339999997)

1-Phenoxy-3-trimethylsilyl-2-propanone

C12H18O2Si (222.1076008)

3,5-Dimethylbenzoic acid trimethylsilyl ester

C12H18O2Si (222.1076008)

2,4-Dimethylbenzoic acid trimethylsilyl ester

C12H18O2Si (222.1076008)

2,5-Dimethylbenzoic acid trimethylsilyl ester

C12H18O2Si (222.1076008)

3-Methylphenylacetic acid trimethylsilyl ester

C12H18O2Si (222.1076008)

Salicylic acid 3-methylpentyl ester

C13H18O3 (222.1255878)

Para-tolylacetic acid trimethylsilyl ester

C12H18O2Si (222.1076008)

(R)-2-Phenylpropionic acid trimethylsilyl ester

C12H18O2Si (222.1076008)

Methyl 3-ethyl-4-oxotricyclo(4.3.0.0(1,5))nonane-5-carboxylate

C13H18O3 (222.1255878)

Methyl 2-methyl-4-oxo-tricyclo(5,3,0,0(5,10))decane-1-carboxylate

C13H18O3 (222.1255878)

Dehydrovomifoliol

(4S)-4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-oxobut-1-enyl]cyclohex-2-en-1-one;(6S)-6-hydroxy-3-oxo-alpha-ionone

C13H18O3 (222.1255878)

(6S)-dehydrovomifoliol is a dehydrovomifoliol that has S-configuration at the chiral centre. It has a role as a plant metabolite. It is an enantiomer of a (6R)-dehydrovomifoliol. Dehydrovomifoliol is a natural product found in Psychotria correae, Dendrobium loddigesii, and other organisms with data available.

BUTHIONINE SULFOXIMINE

D,L-Buthionine-(S,R)-sulfoximine

C8H18N2O3S (222.1038078)

D020011 - Protective Agents > D011837 - Radiation-Protective Agents D009676 - Noxae > D000963 - Antimetabolites D011838 - Radiation-Sensitizing Agents D000970 - Antineoplastic Agents D004791 - Enzyme Inhibitors

4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-oxobut-1-en-1-yl]cyclohex-2-en-1-one

C13H18O3 (222.1255878)

N(5)-phenyl-L-glutamine

C11H14N2O3 (222.1004374)

An L-glutamine derivative obtained by the formal condensation of the side-chain carboxy group of L-glutamic acid with the amino group of aniline.

hexyl salicylate

C13H18O3 (222.1255878)

D000893 - Anti-Inflammatory Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D012459 - Salicylates

2-Hydroxyibuprofen

2-Hydroxy Ibuprofen

C13H18O3 (222.1255878)

A hydroxy monocarboxylic acid that is ibuprofen in which the methine proton on the isobutyl group has been replaced by a hydroxy group.