Agilent LC-MS-MS 在环境中的解决方案
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• Disruption of aquatic endocrine systems • Effects on aquatic life are a major concern. Exposure risks for aquatic organisms are much larger than those for humans. Aquatic organisms have: • continual exposures • multi-generational exposures • exposure to higher concentrations of PPCPs in untreated water • possible low dose effects (subtle effects on ecological receptors)
Diphenhydramine
(Benadryl)
470018
Sulfamethoxazole
(antibiotics)
Pesticides Page 3
环境分析－按化合物性质分类
•挥发性物质分析(Volatiles analysis)
－Drinking water, waste water, soil, sludge －Headspace/GC/MS －Purge-and-Trap/GC/MS
•半挥发性物质分析(Semivolatiles analysis)
MS
MS
Molecular Formula Generation
C16 H19 N3 P Cl C15 H25 O P S Cl C18 H21 O P Cl
S
Q
Fragmentation
C
MS/MS
Page 5
ቤተ መጻሕፍቲ ባይዱ
Agilent LC-MS/MS 在环境中的解决方案
PPCPs：药品和个人护理用品
环境中的多农药残留分析
•Pre-sales environmental testing •Contaminated site analysis – what’s in the soil? •Contaminated site monitoring – is the site clean yet? •Leaking underground storage tank analysis •Sludge analysis
Page 2
环境分析分类－按基质分类
气体分析
水分析
土壤和淤泥分析
•Ozone precursors •Smoke stack emissions •Point sources – landfills, chemical plants, etc •Work place air (Environmental Health and Safety) •Indoor air analysis (Sick Building Syndrome)
Birth Control Steroids
Page 8
Where are PPCPs found in the environment?
PPCPs in the environment are frequently found in aquatic environments because PPCPs dissolve easily and don't evaporate at normal temperature and pressure. Practices such as the use of sewage sludge ("biosolids") and reclaimed water for irrigation bring PPCPs into contact with the soil (landfill also).
On-line SPE全自动饮用水里中性除草剂分析 PFOA/PFOS(全氟辛酸、全氟辛烷磺酸及盐类)
多酚类和羟基取代溴代苯醚分析
Page 6
Target Screening of PPCPs in Water Matrices Using UHPLC and LC/MS/MS QQQ
Pharmaceuticals and Personal Care Products (PPCPs) refer, in general, to any product used by individuals for personal health or cosmetic reasons or used by agribusiness to enhance growth or health of livestock.
S
, Confirm
C
and Quantify
Final Report
Q S C
GC/MS (PTV) – for known/unknown
SIM/Scan
401
Deconvolution
83
256
Library Search (+backflush) LC/QQQ MRM – for known targets
Agilent LC-MS/MS 在环境中的解决方案
Dr. Lai Congfang（赖丛芳 博士） 液质联用产品工程师 Life Science & Chemical Analysis 2013-03
Page 1
我们失窃的未来
by Colborn, Dumanoski, and Myers
- Reduced immunity - Diminished fertility - Decreased intelligence ……
Pesticides Dec. 2006
What’s in Our Surface Water? (Actual sample extracts)
470018
480081
620083
620093
620094 620096 620097 620098
Pesticides Page 13
Pharmaceuticals Screening (ESI+)
PPCPs comprise a diverse collection of thousands of chemical substances, including prescription and over-the-counter therapeutic drugs, veterinary drugs, fragrances, and cosmetics.
EPA 1694 - Identification of PPCPs in Water
Acetaminophen Albuterol Ampicillin Anhydrochlortetracycline (ACTC) Anhydrotetracycline (ATC) Azithromycin Caffeine Carbadox Carbamazepine Cefotaxime Chlortetracycline (CTC) Cimetidine Ciprofloxacin Clarithromycin Clinafloxacin Cloxacillin Codeine Cotinine Dehydronifedipine Demeclocycline Digoxigenin Digoxin Diltiazem 1,7-Dimethylxanthine Diphenhydramine Doxycycline Enrofloxacin 4-Epianhydrochlortetracycline (EACTC) 4-Epianhydrotetracycline (EATC) 4-Epichlortetracycline (ECTC) 4-Epioxytetracycline (EOTC) 4-Epitetracycline (ETC) Erythromycin Erythromycin anhydrate Flumequine Fluoxetine Gemfibrozil
LC或LCMS
•无机分析(Inorganic analysis)
－Water, soil, sludge －ICP/MS (competes with AA, ICP/OES)
Pesticides Page 4
Enviro. Workflow:
Representative Sample
Screen
•Drinking water •Source water (lakes, rivers, ground water used for drinking water) •Waste water: 1. Public sewage treatment plants 2. Industrial discharges
Antibiotics
Pain Killers
Anti-Depressants
Ibuprofen Isochlortetracycline (ICTC) Lincomycin Lomefloxacin Metformin Miconazole Minocycline Naproxen Norfloxacin Norgestimate Ofloxacin Ormetoprim Oxacillin Oxolinic acid Oxytetracycline (OTC) Penicillin V Penicillin G Ranitidine Roxithromycin Sarafloxacin Sulfachloropyridazine Sulfadiazine Sulfadimethoxine Sulfamerazine Sulfamethazine Sulfamethizole Sulfamethoxazole Sulfanilamide Sulfathiazole Tetracycline (TC) Thiabendazole Triclocarban Triclosan Trimethoprim Tylosin Virginiamycin Warfarin Other standards
－Drinking water, waste water, soil, sludge －Solvent extraction – then GC or GC/MS
•极性，热不稳定，低挥发性或非挥发有机物(Polar, labile, and/or very low volatility organics )
Page 9
Issues with PPCPs
• Large quantities enter the environment
• Sewage systems are not equipped for PPCP removal • Risks are unknown
• Resistance to antibiotics
http://www.epa.gov/ppcp
Page 10
139 Streams in 30 States were Monitored
(during 1999 and 2000)
USGS, June 2002
Pesticides Page 11
Steroids, nonprescription drugs, and an insect repellent were the three chemical groups most commonly detected in susceptible streams. Detergent metabolites, steroids, and plasticizers generally were found at the highest concentrations USGS, June 2002
Q
Sample Extraction
S C
Q
Exact Mass Database Search Another injection for MS/MS (QQQ or QTOF)
Extract Clean-up
LC/QTOF or TOF Full Spectrum – for unknown compounds Mass Hunter MFE
Diphenhydramine
(Benadryl)
470018
Sulfamethoxazole
(antibiotics)
Pesticides Page 3
环境分析－按化合物性质分类
•挥发性物质分析(Volatiles analysis)
－Drinking water, waste water, soil, sludge －Headspace/GC/MS －Purge-and-Trap/GC/MS
•半挥发性物质分析(Semivolatiles analysis)
MS
MS
Molecular Formula Generation
C16 H19 N3 P Cl C15 H25 O P S Cl C18 H21 O P Cl
S
Q
Fragmentation
C
MS/MS
Page 5
ቤተ መጻሕፍቲ ባይዱ
Agilent LC-MS/MS 在环境中的解决方案
PPCPs：药品和个人护理用品
环境中的多农药残留分析
•Pre-sales environmental testing •Contaminated site analysis – what’s in the soil? •Contaminated site monitoring – is the site clean yet? •Leaking underground storage tank analysis •Sludge analysis
Page 2
环境分析分类－按基质分类
气体分析
水分析
土壤和淤泥分析
•Ozone precursors •Smoke stack emissions •Point sources – landfills, chemical plants, etc •Work place air (Environmental Health and Safety) •Indoor air analysis (Sick Building Syndrome)
Birth Control Steroids
Page 8
Where are PPCPs found in the environment?
PPCPs in the environment are frequently found in aquatic environments because PPCPs dissolve easily and don't evaporate at normal temperature and pressure. Practices such as the use of sewage sludge ("biosolids") and reclaimed water for irrigation bring PPCPs into contact with the soil (landfill also).
On-line SPE全自动饮用水里中性除草剂分析 PFOA/PFOS(全氟辛酸、全氟辛烷磺酸及盐类)
多酚类和羟基取代溴代苯醚分析
Page 6
Target Screening of PPCPs in Water Matrices Using UHPLC and LC/MS/MS QQQ
Pharmaceuticals and Personal Care Products (PPCPs) refer, in general, to any product used by individuals for personal health or cosmetic reasons or used by agribusiness to enhance growth or health of livestock.
S
, Confirm
C
and Quantify
Final Report
Q S C
GC/MS (PTV) – for known/unknown
SIM/Scan
401
Deconvolution
83
256
Library Search (+backflush) LC/QQQ MRM – for known targets
Agilent LC-MS/MS 在环境中的解决方案
Dr. Lai Congfang（赖丛芳 博士） 液质联用产品工程师 Life Science & Chemical Analysis 2013-03
Page 1
我们失窃的未来
by Colborn, Dumanoski, and Myers
- Reduced immunity - Diminished fertility - Decreased intelligence ……
Pesticides Dec. 2006
What’s in Our Surface Water? (Actual sample extracts)
470018
480081
620083
620093
620094 620096 620097 620098
Pesticides Page 13
Pharmaceuticals Screening (ESI+)
PPCPs comprise a diverse collection of thousands of chemical substances, including prescription and over-the-counter therapeutic drugs, veterinary drugs, fragrances, and cosmetics.
EPA 1694 - Identification of PPCPs in Water
Acetaminophen Albuterol Ampicillin Anhydrochlortetracycline (ACTC) Anhydrotetracycline (ATC) Azithromycin Caffeine Carbadox Carbamazepine Cefotaxime Chlortetracycline (CTC) Cimetidine Ciprofloxacin Clarithromycin Clinafloxacin Cloxacillin Codeine Cotinine Dehydronifedipine Demeclocycline Digoxigenin Digoxin Diltiazem 1,7-Dimethylxanthine Diphenhydramine Doxycycline Enrofloxacin 4-Epianhydrochlortetracycline (EACTC) 4-Epianhydrotetracycline (EATC) 4-Epichlortetracycline (ECTC) 4-Epioxytetracycline (EOTC) 4-Epitetracycline (ETC) Erythromycin Erythromycin anhydrate Flumequine Fluoxetine Gemfibrozil
LC或LCMS
•无机分析(Inorganic analysis)
－Water, soil, sludge －ICP/MS (competes with AA, ICP/OES)
Pesticides Page 4
Enviro. Workflow:
Representative Sample
Screen
•Drinking water •Source water (lakes, rivers, ground water used for drinking water) •Waste water: 1. Public sewage treatment plants 2. Industrial discharges
Antibiotics
Pain Killers
Anti-Depressants
Ibuprofen Isochlortetracycline (ICTC) Lincomycin Lomefloxacin Metformin Miconazole Minocycline Naproxen Norfloxacin Norgestimate Ofloxacin Ormetoprim Oxacillin Oxolinic acid Oxytetracycline (OTC) Penicillin V Penicillin G Ranitidine Roxithromycin Sarafloxacin Sulfachloropyridazine Sulfadiazine Sulfadimethoxine Sulfamerazine Sulfamethazine Sulfamethizole Sulfamethoxazole Sulfanilamide Sulfathiazole Tetracycline (TC) Thiabendazole Triclocarban Triclosan Trimethoprim Tylosin Virginiamycin Warfarin Other standards
－Drinking water, waste water, soil, sludge －Solvent extraction – then GC or GC/MS
•极性，热不稳定，低挥发性或非挥发有机物(Polar, labile, and/or very low volatility organics )
Page 9
Issues with PPCPs
• Large quantities enter the environment
• Sewage systems are not equipped for PPCP removal • Risks are unknown
• Resistance to antibiotics
http://www.epa.gov/ppcp
Page 10
139 Streams in 30 States were Monitored
(during 1999 and 2000)
USGS, June 2002
Pesticides Page 11
Steroids, nonprescription drugs, and an insect repellent were the three chemical groups most commonly detected in susceptible streams. Detergent metabolites, steroids, and plasticizers generally were found at the highest concentrations USGS, June 2002
Q
Sample Extraction
S C
Q
Exact Mass Database Search Another injection for MS/MS (QQQ or QTOF)
Extract Clean-up
LC/QTOF or TOF Full Spectrum – for unknown compounds Mass Hunter MFE