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SUPPORTING INFORMATION FOR:
SIMULTANEOUS DETERMINATION OF
148 PHARMACEUTICALS AND ILLICIT DRUGS IN SEWAGE SLUDGE BASED ON
ULTRASOUND ASSISTED EXTRACTION AND LIQUID CHROMATOGRAPHY-
TANDEM MASS SPECTROMETRY
Pablo Gago-Ferrero§, Viola Borova§, Marilena E. Dasenaki, Νikolaos S. Τhomaidis1,*
Laboratory of Analytical Chemistry, Department of Chemistry, University of Athens,
Panepistimiopolis Zografou, 15771 Athens, Greece
§Both authors contributed equally to this work *Corresponding author: Tel: +30 210 7274317 Fax: +30 210 7274750 E-mail: [email protected]
S2
CONTENTS
SI-1: Detailed substance information.
SI-2: Analysis of the CRM material.
SI-3: LC-MS/MS analysis.
SI-4: Ultrasound assisted extraction (USE).
S3
SI-1: Detailed substance information
Table S1: Name, CAS number, molecular formula and other relevant data of the target compounds.
Compound CAS number
Molecular formula
MW (g/mol) pKa logKow
Antibiotics (Cefalosporines)
Cefaclor 53994-73-3 C15H16ClN3O4S 367.0 3.0, 7.4a 0.35c
Cefadroxil 66592-87-8 C16H19N3O6S 363.1 3.5, 7.4a -0.06c
Cefalexin 15686-71-2 C16H17N3O4S 347.1 3.5, 7.4a 0.65c
Cefazolin 25953-19-9 C14H14N8O4S3 454.0 3.0a -0.58c
Antibiotics (Penicillins)
Amoxicillin 26787-78-0 C16H19N3O5S 365.1 2.4, 7.4a 0.87c
Dicloxacillin 3116-76-5 C19H17Cl2N3O5S 469.0 3.8a 2.91c
Antibiotics (Diterpene) Tiamulin 55297-95-5 C28H47NO4S 493.3 9.5a 4.75c
Antibiotics (Amphenicols)
Chloramphenicol 56-75-7 C11H12Cl2N2O5 322.0 7.5a 1.14c
Florfenicol 73231-34-2 C12H14Cl2FNO4S 357.0 6.8a -0.04c
Thiamphenicol 15318-45-3 C12H15Cl2NO5S 355.0 7.7a -0.27c
Antibiotics (Macrolides)
Azithromycin 83905-01-5 C38H72N2O12 748.5 8.7b 4.02c
Clarithromycin 81103-11-9 C38H69NO13 747.5 9.0b 3.16c
Lincomycin 154-21-2 C18H34N2O6S 406.2 8.0, 12.4a 0.56c
Tylosin 1401-69-0 C46H77NO17 915.5 7.2a -
Antibiotics (Tetracyclines)
Chlortetracycline 57-62-5 C22H23ClN2O8 478.1 4.4a -0.62c
Doxycycline 564-25-0 C22H24N2O8 444.1 4.6a -0.02c
Oxytetracycline 79-57-2 C22H24N2O9 460.1 3.27b/4.6a -0.90c
Tetracycline 60-54-8 C22H24N2O8 444.1 3.3b/4.6a -1.30c
Antibiotics (Quinolones)
Ciprofloxacin 85721-33-1 C17H18FN3O3 331.1 5.8, 8.6a 0.28c
Difloxacin 98106-17-3 C21H19F2N3O3 399.1 5.6, 6.5a 1.28c
Enrofloxacin 93106-60-6 C19H22FN3O3 359.2 5.7, 6.7a 0.70c
Marbofloxacin 115550-35-1 C17H19FN4O4 362.1 5.4, 6.2a -2.92c
Norfloxacin 70458-96-7 C16H18FN3O3 319.1 5.8, 8.7a -1.03c
Ofloxacin 82419-36-1 C18H20FN3O4 361.1 5.5, 6.2a -2.00c
Oxolinic acid 14698-29-4 C13H11NO5 261.1 5.6a 0.94c
Sarafloxacin 98105-99-8 C20H17F2N3O3 385.1 5.8, 8.6a 1.07c
Antibiotics (Sulfonamides)
Sulfachloro-pyridazine 80-32-0 C10H9ClN4O2S 284.0 2.0, 6.5a 0.31c
Sulfaclozine 102-65-8 C10H9ClN4O2S 284.0 2.0, 6.5a 0.31c
Sulfadiazine 68-35-9 C10H10N4O2S 250.1 6.36b -0.09c
Sulfadimethoxine 122-11-2 C12H14N4O4S 310.1 2.0, 6.9a 1.36c
Sulfadimidine 57-68-1 C12H14N4O2S 278.1 2.0, 7.0a 0.89c
Sulfadoxine 2447-57-6 C12H14N4O4S 310.1 2.3, 6.1a 0.70c
Sulfaguanidine 57-67-0 C7H10N4O2S 214.1 1.0, 3.4a -0.99c
Sulfamerazine 127-79-7 C11H12N4O2S 264.1 2.0, 7.0a 0.14c
S4
Sulfamethizole 144-82-1 C9H10N4O2S2 270.0 1.9, 5.5a 0.54c
Sulfamethoxazole 723-46-6 C10H11N3O3S 253.0 2.0, 7.6a 0.89c
Sulfamethoxypyridazine 80-35-3 C11H12N4O3S 280.1 2.0, 6.8a 0.32c
Sulfamonomethoxine 1220-83-3 C11H12N4SO3 280.1 2.0, 6.5a 0.31c
Sulfamoxole 729-99-7 C11H13N3O3S 267.1 2.0, 6.8a 1.03c
Sulfapyridine 144-83-2 C11H11N3O2S 249.1 8.43b 0.35c
Sulfathiazole 72-14-0 C9H9N3O2S2 255.0 7.2b 0.05c
Sulfisoxazole 127-69-5 C11Χ13Ν3Ο3S 267.1 5.0b 1.01c
Antibiotics (Bacteriostatic) Trimethoprim 738-70-5 C14H18N4O3 290.1 7.1b 0.91c
Antibiotics (Nitroimidazole) Metronidazole 443-48-1 C6H9N3O3 171.1 3.1a 0.02c
NSAIDs
Diclofenac 15307-86-5 C14H11Cl2NO2 295.0 4.2b 4.51c
Ketoprofen 22071-15-4 C16H14O3 254.1 4.5b 3.12c
Niflumic acid 4394-00-7 C13H9F3N2O2 282.1 1.9, 5.5a 4.43c
Acetylsalicylic acid 50-78-2 C9H8O4 180.0 3.4a 1.19c
Ibuprofen 15687-27-1 C13H18O2 206.1 4.9b 3.97c
Meloxicam 71125-38-7 C14H13N3O4S2 351.0 4.1b 3.43c
Mefenamic Acid 61-68-7 C15H15NO2 241.1 4.2b 5.12c
Naproxen 22204-53-1 C14H14O3 230.1 4.2b 3.18c
Salicylic acid 69-72-7 C7H6O3 138.0 2.97a 2.24c
Antihypertensive drugs
Atenolol 29122-68-7 C14H22N2O3 266.2 9.6b 0.16c
Propranolol 525-66-6 C16H21NO2 259.2 9.4b 3.48c
Valsartan 137862-53-4 C24H29N5O3 435.2 4.4a 3.65c
Metoprolol 51384-51-1 C15H25NO3 267.2 9.7a 1.88c
Steroids
Betamethasone 378-44-9 C22H29FO5 392.2 12.4a 1.83c
Cortisol 50-23-7 C21H30O5 362.2 12.6a 1.62c
Cortisone 53-06-5 C21H28O5 360.2 12.6a 1.47c
Methylprednisolone 83-43-2 C22H30O5 374.2 12.6a 1.82c
Progesterone 57-83-0 C21H30O2 314.2 18.9b 3.87c
Analgetics
Caffeine 58-08-2 C8H10N4O2 194.1 10.4b -0.07c
Paracetamol 103-90-2 C8H9NO2 151.1 9.4b 0.46c
Tramadol 27203-92-5 C16H25NO2 263.2 9.4b 2.51c
Antiulcer Drugs
Cimetidine 51481-61-9 C10H16N6S 252.1 6.8b 0.57c
Omeprazole 73590-58-6 C17H19N3O3S 345.1 4.8, 9.7a 2.23c
Ranitidine 66357-35-5 C13H22N4O3S 314.1 8.1a 0.27c
Antiprotozoal Agent Ronidazole 7681-76-7 C6H8N4O4 200.0 1.6a -0.38c
Antilipidemic Agent
Atorvastatin 134523-00-5 C33H35FN2O5 558.2 4.3a -
Simvastatin 79902-63-9 C25H38O5 418.3 4.2a -
Gemfibrozil 25812-30-0 C15H22O3 250.2 4.4a 4.77c
Clofibric acid 882-09-7 C10H11ClO3 214.0 3.4a 2.57c
S5
Anti-diabetic Agent Metformin 657-24-9 C4H11N5 129.1 12.2a -1.40c
Diuretics
Furosemide 54-31-9 C12H11ClN2O5S 330.0 4.3a 2.03c
Hydrochlorothiazide 58-93-5 C7H8ClN3O4S2 297.0 7.9b, 9.1a -0.07c
Indapamide 26807-65-8 C16H16ClN3O3S 365.8 8.8a 2.66c
Triamterene 396-01-0 C12H11N7 253.1 3.1a 0.98c
Bronchodilators Theophylline 58-55-9 C7H8N4O2 180.1 8.8, 2.4b/11.4a -0.02c
Opiates, opioids and metabolites
Morphine (MOR) 57-27-3 C17H19NO3 285.3 8.0, 9.9b/ 13.5, 9.5, 8.3a 0.72c
6-Monoacetylmorphine (6-MAM) 2784-73-9 C19H21NO4 327.4 - 1.72c
Heroin 561-27-3 C21H23NO5 369.4 7.95a 1.8c
Methadone (METH) 76-99-34 C21H27NO 309.5 8.94b/9.1a 4.17c
EDDP 30223-73-6 C20H23N 277.4 8.4a 4.94c
Codeine (COD) 76-57-4 C18H21NO3 299.4 8.2b/13.4, 8.2a 1.28c
Oxycodone (OC) 76-42-7 C18H21NO4 315.4 8.9b/13.1, 7.6a 0.66c
Buprenorphine (BN) 52485-79-8 C29H41NO4 467.6 8.5, 10.0b/ 9.5, 8.3a 4.90c
Cocaine and metabolites (Stimulants)
Cocaine (COC) 50-36-3 C17H21NO4 303.2 8.6b/8.9a 2.17c
Benzoylecgonine (BECG) 519-09-6 C16H19NO4 289.3 11.8b/10.8, 3.3a -1.32c Ecgonine methylester
(EME) 02/09/7143 C10H17NO3 199.3 9.16b -0.29c
Amphetamine and metabolites (Stimulants)
MDMA 42542-10-10 C11H15NO2 193.2 9.4b/10.3a 2.28c
MDEA 82801-81-9 C12H17NO2 207.3 10.3a 2.77c
MDA 4764-17-5 C10H13NO2 179.2 9.67b/9.9a 1.84c
Methamphetamine (MA) 537-46-3 C10H15N 149.2 10.1b/10.4a 2.22c
Amphetamine 300-62-10 C9H13N 135.2 10.1b/9.9a 1.76c Hallucinogenic (Cannabinoids) 11-nor-Δ9-THC acid 56354-06-5 C21H28O4 344.4 4.7b 6.36c
Hallucinogenic (LSD and
metabolite)
LSD 50-37-4 C20H25N3O 323.4 7.5b/7.4a 2.26c
2-oxo-3-hydroxy-LSD - C20H25N3O3 355.4 11.7, 6.8a -
Benzodiazepines (Tranquilizers)
Alprazolam 92623-85-4 C17H13ClN4 308.8 8.2b 3.87c
Bromazepam 1812-30-3 C14H10BrN3O 316.2 2.5, 5.2, 11.8b 1.93c
Chlordiazepoxide 58-25-4 C16H14ClN3O 299.8 4.8b/ 8.6, 6.5a -1.57c
Clobazam 22316-47-9 C16H13ClN2O2 300.7 1.6b 1.94c
Diazepam 439-14-6 C16H13ClN2O 284.7 3.3b 2.70c
Nordiazepam 1088-11-6 C15H11ClN2O 270.7 12.0, 3.5b/11.7, 3.2a 3.89c
Flunitrazepam 1622-62-5 C16H12FN3O3 313.3 1.71b 1.91c
7-amine-flunitrazepam 34084-50-10 C16H14FN3O 283.3 - 0.78c
Lorazepam 846-49-2 C15H10Cl2N2O2 321.2 1.3, 11.5b 3.98c
Nitrazepam 146-22-6 C15H11N3O3 281.3 3.2, 10.8b/11.4, 2.6a 2.45c
Midazolam 59467-70-9 C18H13ClFN3 325.8 6.15, 1.7b 4.33c Oxazepam 604-75-2 C15H11ClN2O2 286.7 11.6, 1.7b/12.8, 3.34c
S6
10.9, 1.2a Temazepam 846-50-5 C16H13ClN2O2 300.7 1.6b/11.7, 1.6a 2.15c
Barbiturates Phenobarbital 50-06-7 C12H12N2O3 232.2 7.5b 1.33c
Pentobarbital 76-74-5 C11H18N2O3 226.3 7.9b 2.00c
Antipsychotics
Chlorpromazine 50-53-4 C17H19ClN2S 318.9 9.3b 4.32c
Clozapine 5786-21-1 C18H19ClN4 326.8 3.6, 7.9b 3.35c
Norclozapine 6104-71-9 C17H17ClN4 312.8 - 3.01c
Olanzapine 132539-06-2 C17H20N4S 312.4 5.0, 7.4b 2.56c
Risperidone 106266-06-3 C23H27FN4O2 410.5 8.3b 3.49c
9-OH-Risperidone 147687-18-2 C23H27FN4O3 426.5 - 1.95c
Anaesthetics
Lidocaine 137-58-7 C14H22N2O 234.3 8.0b 1.66c Fentanyl 437-38-8 C22H28N2O 336.5 9.0b/8.9, 0.3a 3.89c
Norfentanyl 1609-66-2 C14H20N2O 232.3 9.8, 0.3a 1.70c
Thiopental 76-75-6 C11H18N2O2S 242.3 7.4b/10.7a 2.87c
Ketamine 1867-66-10 C13H16ClNO 237.7 7.5b/6.5a 3.12c
Norketamine 35211-10-1 C12H14ClNO 223.7 6.7b 2.66c
Antiepileptic
Carbamazepine 298-46-5 C15H12N2O 236.3 4.17,12.5b 2.25c
Lamotrigine 84057-84-2 C9H7Cl2N5 256.1 5.7b/19.2a 0.99c
Topiramate 97240-79-5 C12H21NO8S 339.4 8.7b -0.33c
Levetiracetam 102767-28-3 C8H14N2O2 170.2 <-2b -0.49c
Phenytoin 57-41-1 C15H12N2O2 252.3 8.3b 2.16c
Primidone 125-33-8 C12H14N2O2 218.3 11.6b 0.73c
Valproic acid 99-66-2 C8H16O2 144.2 4.6b 2.96c
Tricyclic Antidepressants
(TCAs)
Amitriptylline 50-48-7 C20H23N 277.4 9.4b 4.95c
Nortriptyline 894-71-4 C19H21N 263.4 10.1b 4.74c
Clomipramine 303-49-2 C19H23ClN2 314.9 9.4b 5.25c
Imipramine 50-49-8 C19H24N2 280.4 9.6b 5.01c Doxepin 1668-19-6 C19H21NO 279.4 8.0b 3.86c
Tetracyclic Antidepressants
(TeCAs)
Mirtazapine 61337-67-6 C17H19N3 265.4 7.1b 3.03c
8-OH mirtazapine - C17H19N3O 281.4 - -
SSRIs (Selective Serotonin Reuptake
Inhibitors)
Citalopram 59729-33-9 C20H21FN2O 324.4 9.4b 3.74c
Fluoxetine 54910-89-4 C17H18F3NO 309.3 10.1a 4.65c
Paroxetine 61869-08-8 C19H20FNO3 329.4 9.5b 2.57c
Sertraline 79617-96-3 C17H17Cl2N 306.2 9.5b 5.29c
Norsertraline 87857-41-9 C16H15Cl2N 292.2 - 4.82c SNRIs (Serotonin–
Norepinephrine Reuptake inhibitors)
Venlafaxine 93413-69-6 C17H27NO2 277.4 9.3a 3.28c
Sympathomimetics Ephedrine 299-42-4 C10H15NO 165.2 9.6b/9.5a 0.68c
Norephedrine 492-41-2 C9H13NO 151.2 12.1, 8.5a 0.22c
S7
Hypnotics Zopiclone 43200-80-2
C17H17ClN6O3 388.8 6.7a 1.54 c
aEstimated pka; bexperimental pka; cKOWWIN v1.67 estimate, (EPI: Estimation Program
Interface (EPI) Suite) (from EPA US environmental protection agency)
http://www.epa.gov/opptintr/exposure/pubs/episuite.htm.
(-): Data not available.
S8
SI-2: Analysis of the CRM material
Table S2: Concentrations of pharmaceuticals and illicit drugs in the certified reference material
(CRM).
CRM
(ng/g d.w.)
SD (n=6)
Caffeine 12.2 ±2
Chlortetracycline <LOQ -
Ciprofloxacin <LOQ -
Clozapine 14.9 ±5
Doxycycline 33.1 ±4
Metformin <LOQ -
Ofloxacin 14.9 ±7
Oxytetracycline 8.7 ±4
Risperidone 48.0 ±12
Tetracycline <LOQ -
S9
SI-3: LC-MS/MS analysis.
Figure S3-A: Evaluation of the addition of formic acid in the vial prior to injection in the LC-MSMS system. Reconstitution of the analytes was performed with 0.5 mL of MeOH: water 25:75 v/v. The percentage of formic acid in this figure refers only to the aqueous phase.
0
100
200
300
400
500
600
700
800
900
Nor
mal
ized
pea
k ar
ea
Opiates, Opioids and metabolitesWithout Formic Acid0.01% v/v Formic Acid0.05% v/v Formic Acid0.1% v/v Formic Acid
020406080
100120140160180200
Cocaine Benzoylecgonine Ecgonine methylester
Nor
mal
ized
pea
k ar
ea
Cocaine and metabolites Without Formic Acid0.01% v/v Formic Acid0.05% v/v Formic Acid0.1% v/v Formic AcidNH3, pH=9.0
0
50
100
150
200
250
MDMA MDEA MDA MA Amphetamine
Nor
mal
ized
pea
k ar
ea
Amphetamine and metabolites Without Formic Acid0.01% v/v Formic Acid0.05% v/v Formic Acid0.1% v/v Formic AcidNH3, pH=9.0
S10
020406080
100120140160
Nor
mal
ized
pea
k ar
eaBenzodiazepines
Without Formic Acid0.01% v/v Formic Acid0.05% v/v Formic Acid0.1% v/v Formic AcidNH3, pH=9.0
0
50
100
150
200
250
300
350
Nor
mal
ized
pea
k ar
ea
AntipsychoticsWithout Formic Acid
0.01% v/v Formic Acid
0.05% v/v Formic Acid
0.1% v/v Formic Acid
NH3, pH=9.0
0
50
100
150
200
250
11-nor-Δ9-THC acid LSD 2-oxo-3-hydroxy-LSD
Nor
mal
ized
pea
k ar
ea
Hallucinogenic compounds Without Formic Acid0.01% v/v Formic Acid0.05% v/v Formic Acid0.1% v/v Formic AcidNH3, pH=9.0
S11
0
50
100
150
200
250
300
350N
orm
aliz
ed p
eak
area
SSRIs, SNRIs, Hypnotics and SympathomimeticsWithout Formic Acid0.01% v/v Formic Acid0.05% v/v Formic Acid0.1% v/v Formic AcidNH3, pH=9.0
0
50
100
150
200
250
300
Nor
mal
ized
pea
k ar
ea
AntidepressantsWithout Formic Acid0.01% v/v Formic Acid0.05% v/v Formic Acid0.1% v/v Formic AcidNH3, pH=9.0
0
50
100
150
200
Nor
mal
ized
pea
k ar
ea
Antiepileptics Without Formic Acid0.01% v/v Formic Acid0.05% v/v Formic Acid0.1% v/v Formic AcidNH3, pH=9.0
S12
0
50
100
150
200
250
Lidocaine Fentanyl Norfentanyl Ketamine Norketamine Thiopental
Nor
mal
ized
pea
k ar
eaAnesthetics Without Formic Acid
0.01% v/v Formic Acid0.05% v/v Formic Acid0.1% v/v Formic AcidNH3, pH=9.0
050
100150200250300350
Nor
mal
ized
pea
k ar
ea
Antibiotics (Cefalosporines, Penicillins, Diterpene, Amphenicols, Macrolides) Without Formic Acid
0.01% v/v Formic Acid0.05% v/v Formic Acid0.1% v/v Formic AcidNH3, pH=9.0
050
100150200250300350400
Nor
mal
ized
pea
k ar
ea
Antibiotics (Tetracyclines and Quinolones)
Without Formic Acid0.01% v/v Formic Acid0.05% v/v Formic Acid0.1% v/v Formic AcidNH3, pH=9.0
S13
020406080
100120140160180200
Nor
mal
ized
pea
k ar
eaAntibiotics (Sulfonamides
and other compounds)
Without Formic Acid0.01% v/v Formic Acid0.05% v/v Formic Acid0.1% v/v Formic AcidNH3, pH=9.0
0
20
40
60
80
100
120
140
Nor
mal
ized
pea
k ar
ea
NSAIDsWithout Formic Acid0.01% v/v Formic Acid0.05% v/v Formic Acid0.1% v/v Formic AcidNH3, pH=9.0
S14
0
50
100
150
200
250N
orm
aliz
ed p
eak
area
Antihypertensive, Steroids and Analgesics
Without Formic Acid
0.01% v/v Formic Acid
0.05% v/v Formic Acid
0.1% v/v Formic Acid
NH3, pH=9.0
0
50
100
150
200
250
Nor
mal
ized
pea
k ar
ea
Antiulcer, Antiprotozal, Antilipidemic, Antidiabetic,
Diuretics and Bronchodilators
Without Formic Acid0.01% v/v Formic Acid0.05% v/v Formic Acid0.1% v/v Formic AcidNH3, pH=9.0
S15
Figure S3-B: SRM chromatograms for the target analytes.
Pharmaceuticals
RT: 0.00 - 45.00
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100
Rel
ative
Abu
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RT: 0.00 - 45.00
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Rel
ative
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RT: 0.00 - 45.00
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Rel
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Abu
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RT: 0.00 - 37.04
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Rel
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ndan
ce
7-Aminoflunitrazepam
ESI (+) 284 > 135
tR=16.95 min
8-OH Mirtazapine
ESI (+) 282 > 211
tR=13.63 min
8-OH Risperidone
ESI (+) 427 > 207
tR=14.84 min
Acetylsalicylic acid
ESI(-) 179 > 137
tR=12.16 min
S16
RT: 0.00 - 45.00
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Relat
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45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative
Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Relat
ive Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Relat
ive Abu
ndan
ce
Alprazolam
ESI (+) 309 > 281
tR=21.11 min
Amitriptyline
ESI (+) 278 > 233
tR=17.87 min
Amoxicillin
ESI (+) 366 > 349
tR=11.17 min
Atenolol
ESI (+) 267 >145
tR=11.30 min
S17
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Relat
ive Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Relat
ive Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Relative Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative
Abu
ndan
ce
Bromazepam
ESI (+) 316 > 182
tR=19.83 min
Atorvastatin
ESI (+) 559 > 440
tR=23.20 min
Azithromycin
ESI (+) 750 > 591
tR=18.73 min
Betamethasone
ESI (+) 435 > 415
tR=22.31 min
S18
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative
Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative
Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Relat
ive Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative
Abu
ndan
ce
Carbamazepine
ESI (+) 237 >194
tR=20.16 min
Caffeine
ESI (+) 195 > 138
tR=15.23 min
Cefaclor
ESI (+) 368 > 174
tR=14.51 min
Cefadroxil
ESI (+) 364 > 114
tR=11.78 min
S19
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative
Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative
Abu
ndan
ce
RT: 0.00 - 37.05
0 5 10 15 20 25Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Relat
ive Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Relat
ive Abu
ndan
ce
Cefalexine
ESI (+) 348 > 158
tR=11.78 min
Cefazolin
ESI (+) 455 > 323
tR=17.62 min
Chloramphenicol
ESI (-) 321 > 257
tR=9.28 min
Chlordiazepoxide
ESI (+) 300 > 227
tR=19.83 min
S20
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative
Abu
ndan
ce
RT: 0.00 - 45.00 SM: 7B
0 5 10 15 20 25 30Time (min)
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative
Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Relat
ive Abu
ndan
ce
Chlorpromazine
ESI (+) 319 > 86
tR=18.47 min
Chlortetracycline
ESI (+) 479 > 444
tR=16.24 min
Ciprofloxacin
ESI (+) 332 > 288
tR=13.81 min
Cimetidine
ESI (+) 253 > 159
tR=11.51 min
S21
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative
Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative
Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Relative Abu
ndan
ce
RT: 0.00 - 37.05
0 5 10 15 20 25Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative
Abu
ndan
ce
Clarithromycin
ESI (+) 749 > 158
tR=18.73 min
Citalopram
ESI (+) 325 > 109
tR=16.28 min
Clobazam
ESI (+) 301 > 259
tR=20.74 min
Clofibric acid
ESI (-) 213 > 127
tR=10.47 min
S22
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative
Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative
Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Relat
ive Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Relat
ive Abu
ndan
ce
Clomipramine
ESI (+) 315 > 86
tR=18.63 min
Clozapine
ESI (+) 327 > 270
tR=16.66 min
Cortisol
ESI (+) 363 > 309
tR=20.63 min
Cortisone
ESI (+) 361 > 163
tR=20.03 min
S23
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative
Abu
ndan
ce
RT: 0.00 - 37.05
0 5 10 15 20 25Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Relative Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative
Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative
Abu
ndan
ce
Diazepam
ESI (+) 285 > 193
tR=22.55 min
Dicloxacillin
ESI (+) 470 > 311
tR=22.77 min
Difloxacin
ESI (+) 400 > 356
tR=14.27 min
Diclofenac
ESI (-) 294 > 250
tR=12.79 min
S24
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative Abu
ndan
ce
RT: 0.00 - 45.00 SM: 7B
0 5 10 15 20 25 30Time (min)
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative
Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative Abu
ndan
ce
Doxepin
ESI (+) 280 > 107
tR=16.67 min
Doxycycline
ESI (+) 445 > 427
tR=17.24 min
Enrofloxacin
ESI (+) 360 > 245
tR=13.89 min
Ephedrine
ESI (+) 166 > 148
tR=11.74 min
S25
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Relat
ive Abu
ndan
ce
RT: 0.00 - 37.05
0 5 10 15 20 25Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Relat
ive Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Relat
ive Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative
Abu
ndan
ce
Fentanyl
ESI (+) 337 > 188
tR=15.75 min
Fluoxetine
ESI (+) 310 > 44
tR=18.03 min
Flunitrazepam
ESI (+) 314 > 268
tR=20.43 min
Florfenicol
ESI (-) 356 > 336
tR=7.78 min
S26
RT: 0.00 - 37.04
0 5 10 15 20 25Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Relat
ive Abu
ndan
ce
RT: 0.00 - 37.05
0 5 10 15 20 25Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Relat
ive Abu
ndan
ce
RT: 0.00 - 37.04
0 5 10 15 20 25Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Relative Abu
ndan
ce
RT: 0.00 - 37.04
0 5 10 15 20 25Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Relat
ive Abu
ndan
ce
Gemfibrozil
ESI (-) 249 > 121
tR=15.82 min
Furosemide
ESI (-) 329 > 285
tR=8.28 min
Hydrochlorthiazide
ESI (-) 296 > 269
tR=5.07 min
Ibuprofen
ESI (-) 205 > 161
tR=13.83 min
S27
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Relat
ive Abu
ndan
ce
RT: 0.00 - 37.05
0 5 10 15 20 25Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Relat
ive Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Relat
ive Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Relat
ive Abu
ndan
ce
Indapamide
ESI (-) 364 >189
tR=10.47 min
Ketoprofen
ESI (+) 255 > 209
tR=21.83 min
Imipramine
ESI (+) 281 > 86
tR=17.57 min
Ketamine
ESI (+) 238 > 125
tR=13.85 min
S28
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Relat
ive Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative
Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Relat
ive Abu
ndan
ce
Lincomycin
ESI (+) 407 > 126
tR=12.76 min
Lamotrigine
ESI (+) 256 > 159
tR=14.78 min
Levetiracetam
ESI (+) 171 > 126
tR=13.70 min
Lidocaine
ESI (+) 235 > 86
tR=13.40 min
S29
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative
Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative
Abu
ndan
ce
RT: 0.00 - 37.04
0 5 10 15 20 25Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Relat
ive
Abu
ndan
ce
RT: 0.00 - 37.04
0 5 10 15 20 25Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Relative Abu
ndan
ce
Lorazepam
ESI (+) 321 > 275
tR=21.04 min
Marbofloxacin
ESI (+) 363 > 320
tR=13.14 min
Mefenamic acid
ESI (-) 240 > 196
tR=14.15 min
Meloxicam
ESI (-) 350 > 286
tR=10.05 min
S30
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative
Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative
Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative Abu
ndan
ce
Metformin
ESI (+) 130 > 71
tR=3.04 min
Methylprednisolone
ESI (+) 375 > 339
tR=21.40 min
Metronidazol
ESI (+) 172 > 128
tR=13.34 min
Metropolol
ESI (+) 268 > 191
tR=11.24 min
S31
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative
Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative
Abu
ndan
ce
RT: 0.00 - 37.05
0 5 10 15 20 25Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative Abu
ndan
ce
Midazolam
ESI (+) 326 > 291
tR=17.63 min
Mirtazapine
ESI (+) 266 > 195
tR=14.62 min
Naproxen
ESI (-) 229 > 169
tR=11.54 min
Niflumic acid
ESI (+) 283 > 265
tR=27.13 min
S32
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative
Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative Abu
ndan
ce
Norephedrine
ESI (+) 152 > 134
tR=10.90 min
Nitrazepam
ESI (+) 282 > 236
tR=20.43 min
Norclozapine
ESI (+) 313 > 192
tR=16.58 min
Nordiazepam
ESI (+) 271 > 140
tR=22.17 min
S33
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative
Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative
Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Relat
ive
Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative Abu
ndan
ce
Nortryptiline
ESI (+) 264 > 233
tR=18.02 min
Norsertraline
ESI (+) 292 > 275
tR=18.62 min
Norketamine
ESI (+) 224 > 207
tR=13.34 min
Norfloxacin
ESI (+) 320 > 276
tR=13.72 min
S34
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative
Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Relat
ive Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Relat
ive Abu
ndan
ce
Omeprazole
ESI (+) 330 > 182
tR=18.72 min
Olanzapine
ESI (+) 313 > 256
tR=12.57 min
Oxazepam
ESI (+) 287 > 241
tR=21.27 min
Norfentanyl
ESI (+) 233 > 84
tR=13.92 min
S35
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Relative Abu
ndan
ce
RT: 0.00 - 45.00 SM: 7B
0 5 10 15 20 25 30Time (min)
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative
Abu
ndan
ce
RT: 0.00 - 37.04
0 5 10 15 20 25Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative
Abu
ndan
ce
RT: 0.00 - 37.04
0 5 10 15 20 25Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative
Abu
ndan
ce
Pentobarbital
ESI (-) 231 > 188
tR=9.55 min
Oxolinic acid
ESI (+) 262 > 244
tR=18.28 min
Oxytetracycline
ESI (+) 461 > 426
tR=14.80 min
Phenobarbital
ESI (-) 225 > 182
tR=11.63 min
S36
RT: 0.00 - 37.04
0 5 10 15 20 25Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative
Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative
Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative Abu
ndan
ce
Phenytoin
ESI (-) 251 > 208
tR=10.85 min
Paracetamol
ESI (+) 152 > 93
tR=13.34 min
Primidone
ESI (+) 219 > 162
tR=17.12 min
Progesterone
ESI (+) 315 > 109
tR=24.80 min
S37
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative
Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative
Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative
Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative
Abu
ndan
ce
Ranitidine
ESI (+) 315 > 176
tR=11.37 min
Propranolol
ESI (+) 260 > 183
tR=16.22 min
Paroxetine
ESI (+) 330 > 192
tR=17.42 min
Risperidone
ESI (+) 411 > 191
tR=15.29 min
S38
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative
Abu
ndan
ce
RT: 0.00 - 37.05
0 5 10 15 20 25Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative
Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative
Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative
Abu
ndan
ce
Sarofloxacin
ESI (+) 386 > 342
tR=14.36 min
Ronidazol
ESI (+) 201 > 140
tR=13.19 min
Salicylic acid
ESI (-) 137 > 93
tR=5.98 min
Sertraline
ESI (+) 306 > 275
tR=18.47 min
S39
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative Abu
ndan
ce
Simvastatin
ESI (+) 419 > 199
tR=27.15 min
Sulfachloropyridazine
ESI (+) 285 > 92
tR=15.70 min Sulfaclozine
ESI (+) 285 > 92
tR=17.37 min
Sulfadiazine
ESI (+) 251 > 156
tR=13.20 min
Sulfaguanidine
ESI (+) 215 > 156
tR=7.36 min
S40
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Relat
ive Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Relat
ive Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Relat
ive
Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Relat
ive
Abu
ndan
ce
Sulfadimidine
ESI (+) 279 >186
tR=15.10 min
Sulfadoxine
ESI (+) 311 > 156
tR=16.08 min
Sulfamonomethoxine
ESI (+) 281 > 156
tR=15.25 min
Sulfamerazine
ESI (+) 265 > 156
tR=14.26 min
Sulfadimethoxine ESI (+) 311 > 156
tR=17.52 min
Sulfamethoxypyridazine
ESI (+) 281 > 156
tR=16.08 min
S41
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Relat
ive Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative
Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative Abu
ndan
ce
Sulfisoxazole
ESI (+) 268 > 156
tR=14.56 min
Sulfapyridine
ESI (+) 250 > 156
tR=13.88 min
Sulfathiazole
ESI (+) 256 > 156
tR=13.58 min
Sulfamoxole
ESI (+) 268 > 156
tR=16.08 min
Sulfamethizole
ESI (+) 271 > 156
tR=14.87 min
S42
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Relat
ive
Abu
ndan
ce
RT: 14.79 - 36.50
16 18 20 22 24 26 28 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Relat
ive
Abu
ndan
ce
RT: 0.00 - 45.00 SM: 7B
0 5 10 15 20 25 30Time (min)
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative Abu
ndan
ce
Theophylline
ESI (+) 181 > 124
tR=14.35 min
Sulfamethoxazole
ESI (+) 254 > 156
tR=15.77 min
Temazepam
ESI (+) 301 > 255
tR=21.57 min
Tetracycline
ESI (+) 445 > 410
tR=14.50 min
S43
RT: 0.00 - 37.05
0 5 10 15 20 25Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative
Abu
ndan
ce
RT: 0.00 - 37.05
0 5 10 15 20 25Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative
Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative
Abu
ndan
ce
Topiramate
ESI (+) 362 > 265
tR=18.34 min
Tiamullin
ESI (+) 494 > 192
tR=17.31 min
Thiamphenicol
ESI (-) 354 > 290
tR=6.38 min
Thiopental
ESI (-) 241 > 58
tR=12.46 min
S44
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative
Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative
Abu
ndan
ce
Triamterene
ESI (+) 254 > 237
tR=14.10 min
Trimethoprim
ESI (+) 291 > 230
tR=12.91 min
Tylosin
ESI (+) 917 > 174
tR=17.61 min
Tramadol
ESI (+) 264 > 58
tR=14.19 min
S45
RT: 0.00 - 37.04
0 5 10 15 20 25Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative
Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative
Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative
Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative
Abu
ndan
ce
Valproic acid
ESI (-) 143 > 99
tR=2.64 min
Valsartan
ESI (+) 436 > 207
tR=24.41 min
Venlafaxine
ESI (+) 278 > 260
tR=15.74 min
Ofloxacin
ESI (+) 362 > 318
tR=13.50 min
S46
Illicit drugs
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative
Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative
Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative
Abu
ndan
ce
6-MAM
ESI (+) 328 > 165
tR=12.47 min
Amphetamine
ESI (+) 136 > 91
tR=12.62 min
Zopiclone
ESI (+) 389 > 245
tR=15.74 min
S47
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Relat
ive
Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Relat
ive
Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Relat
ive
Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative Abu
ndan
ce
Benzoylecgonine
ESI (+) 290 > 168
tR=15.65 min
Buprenorphine
ESI (+) 468 > 187
tR=16.82 min
Cocaine
ESI (+) 304 > 182
tR=14.29 min
Codeine
ESI (+) 300 > 215
tR=11.79 min
S48
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative
Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative
Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
0
5
10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
Rel
ative Abu
ndan
ce
RT: 0.00 - 45.00
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Rel
ative Abu
ndan
ce
EME
ESI (+) 200 > 182
tR=3.15 min
EDDP
ESI (+) 278 > 234
tR=16.18 min
Heroin
ESI (+) 370 > 165
tR=14.07 min
LSD
ESI (+) 324 > 223
tR=15.06 min
S49
RT: 0.00 - 45.00
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Rel
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Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
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Rel
ative
Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
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Rel
ative Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
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Rel
ative Abu
ndan
ce
MDA
ESI (+) 180 > 163
tR=12.92 min
OH-LSD
ESI (+) 356 > 237
tR=13.17 min
MDEA
ESI (+) 208 > 163
tR=13.45 min
MDMA
ESI (+) 194 > 163
tR=13.00 min
S50
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
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Rel
ative Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
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Rel
ative
Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
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Rel
ative
Abu
ndan
ce
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
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100
Rel
ative
Abu
ndan
ce
Methadone
ESI (+) 310 > 265
tR=17.62 min
Methamphetamine
ESI (+) 150 > 91
tR=12.77 min
Morphine
ESI (+) 286 > 201
tR=9.52 min
Oxycodone
ESI (+) 316 > 298
tR=12.10 min
S51
RT: 0.00 - 45.00
0 5 10 15 20 25 30Time (min)
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55
60
65
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80
85
90
95
100
Rel
ative
Abu
ndan
ce
THCA
ESI (+) 345 > 327
tR=26.95 min
S52
SI-4: Ultrasound assisted extraction (USE) extraction
Table S4: Recovery rates obtained using different extraction solvents and/or mixtures.
Compounds S1 S2 S3 S4 S5 S6 S7 S8 S9
Antibiotics (Cefalosporines)
Cefaclor 50 70 86 65 70 55 150 45 48
Cefadroxil 34 98 75 78 65 40 128 38 107
Cefalexin 62 60 119 20 163 47 143 137 37 Cefazolin 50 54 70 40 104 37 132 62 47
Antibiotics (Penicillins)
Amoxicillin 13 22 40 34 41 87 10 46 51 Dicloxacillin 66 78 38 42 62 72 90 88 113
Antibiotics (Diterpene) Tiamulin 16 51 54 38 32 43 30 28 17
Antibiotics (Amphenicols)
Chloramphenicol 75 82 104 76 87 96 124 88 103 Florfenicol 72 83 119 89 79 126 109 129 168
Thiamphenicol 76 79 101 65 83 165 88 69 57
Antibiotics (Macrolides)
Azithromycin 92 106 106 94 74 83 66 88 54 Clarithromycin 17 57 57 57 24 47 46 42 64
Lincomycin 107 92 86 97 92 94 94 95 94 Tylosin 24 92 63 48 61 51 51 61 24
Antibiotics (Tetracyclines)
Chlortetracycline 15 12 41 9 18 9 27 8 13 Doxycycline 51 116 99 80 132 128 72 48 59
S53
Oxytetracycline 30 33 70 18 55 13 49 16 61 Tetracycline 13 22 48 9 41 10 34 17 41
Antibiotics (Quinolones)
Ciprofloxacin 34 108 100 87 119 82 98 82 96 Difloxacin 11 32 52 12 32 15 28 13 31
Enrofloxacin 23 27 49 10 43 12 36 19 42 Marbofloxacin 21 33 57 16 58 19 48 16 60
Norfloxacin 50 98 96 64 112 66 85 55 86 Ofloxacin 20 79 87 36 99 42 74 43 79
Oxolinic acid 42 40 66 29 77 28 60 27 68 Sarafloxacin 22 29 48 12 28 17 26 13 28
Antibiotics (Sulfonamides)
Sulfachloro-pyridazine 34 55 73 61 66 66 54 70 65 Sulfaclozine 35 40 59 62 69 53 39 54 56 Sulfadiazine 42 72 74 71 73 113 60 91 79
Sulfadimethoxine 36 43 52 51 53 55 52 69 61 Sulfadimidine 44 56 60 68 65 63 59 78 71 Sulfadoxine 43 67 73 69 67 79 68 78 72
Sulfaguanidine 20 63 63 73 69 68 79 68 62 Sulfamerazine 49 70 66 71 66 98 71 88 82 Sulfamethizole 35 37 42 41 40 36 38 41 45
Sulfamethoxazole 45 50 53 48 46 52 54 66 55 Sulfamethoxypyridazine 41 72 66 72 67 99 71 88 80
Sulfamonomethoxine 35 66 67 76 54 68 63 67 71 Sulfamoxole 44 42 45 53 50 51 49 61 65
Sulfapyridine 40 43 46 49 47 55 48 62 58
S54
Sulfathiazole 68 70 67 63 62 69 70 73 80 Sulfisoxazole 34 34 45 47 37 47 47 56 46
Antibiotics (Bacteriostatic) Trimethoprim 36 86 93 77 86 78 80 84 80
Antibiotics (Nitroimidazole) Metronidazole 25 84 103 88 95 113 89 93 118
NSAIDs
Diclofenac 35 11 35 30 17 14 15 28 17 Ketoprofen 58 60 77 77 61 67 67 81 66
Niflumic acid 49 36 63 42 38 31 32 40 40 Acetylsalicylic acid 78 130 98 114 100 85 74 95 87
Ibuprofen 14 20 61 36 38 32 21 31 34 Meloxicam 20 36 64 42 258 36 57 31 52
Mefenamic Acid 8 10 36 20 20 15 16 24 14 Naproxen 20 38 70 50 60 36 32 62 72
Salicylic acid 80 108 89 111 86 114 104 93 96
Antihypertensive drugs
Atenolol 88 108 111 80 98 98 89 104 114 Propranolol 20 44 57 26 20 29 27 19 16 Valsartan 82 60 62 73 68 59 51 60 63
Metoprolol 43 98 89 81 68 86 93 88 78
Steroids
Betamethasone 59 55 60 71 67 103 110 77 52 Cortisol 75 55 81 82 65 84 87 61 57
Cortisone 72 62 76 74 71 79 85 56 58 Methylprednisolone 67 82 96 60 70 75 53 92 85
Progesterone 56 14 42 32 27 14 17 25 22 Analgetics Caffeine 68 76 96 101 103 90 110 105 111
S55
Paracetamol 96 144 139 104 144 61 46 114 79 Tramadol 90 95 100 84 86 89 90 84 87
Antiulcer Drugs Cimetidine 55 74 82 83 80 76 82 86 92
Omeprazole 44 67 80 61 44 52 46 55 40 Ranitidine 10 21 15 27 18 17 21 18 19
Antiprotozoal Agent Ronidazole 61 92 90 95 96 120 89 105 117
Antilipidemic Agent
Atorvastatin 16 14 29 6 10 2 7 17 8 Simvastatin 5 1 10 2 1 1 1 1 1 Gemfibrozil 1 3 16 6 3 1 2 5 3
Clofibric acid 59 70 82 78 100 105 89 91 97 Anti-diabetic Agent Metformin 75 127 83 108 112 112 84 105 103
Diuretics
Furosemide 65 76 85 70 65 53 62 56 58 Hydrochlorothiazide 89 120 90 113 155 118 157 109 148
Indapamide 58 52 127 117 142 100 100 104 99 Triamterene 25 63 67 50 45 53 42 44 40
Bronchodilators Theophylline 100 80 91 80 128 97 87 125 99
Opiates, opioids and metabolites
Morphine (MOR) 31 81 90 72 82 103 92 104 97 6-Monoacetylmorphine
(6-MAM) 10 82 99 77 81 92 96 89 93
Heroin 42 87 97 65 88 81 98 91 78 Methadone (METH) 76 31 44 20 11 23 20 15 10
EDDP 20 55 65 40 37 32 29 30 22 Codeine (COD) 75 90 81 93 90 81 77 88 101
Oxycodone (OC) 53 79 91 80 84 93 88 92 88
S56
Buprenorphine (BN) 14 38 85 29 17 40 41 39 36
Cocaine and metabolites (Stimulants)
Cocaine (COC) 70 75 80 72 67 77 77 76 61 Benzoylecgonine (BECG) 72 82 85 83 93 88 96 102 105
Ecgonine methylester (EME) 81 81 111 111 118 84 114 107 118
Amphetamine and metabolites (Stimulants)
MDMA 65 77 84 70 71 79 70 79 68 MDEA 72 71 80 71 73 79 70 75 68 MDA 68 72 91 75 75 82 76 78 75
Methamphetamine (MA) 70 82 91 74 71 78 74 72 75 Amphetamine 88 83 91 75 73 76 68 79 74
Hallucinogenic (Cannabinoids and LSD / metabolite)
11-nor-Δ9-THC acid 25 28 31 13 27 10 388 17 19
LSD 65 49 60 35 32 44 37 30 21 2-oxo-3-hydroxy-LSD 78 125 117 60 98 81 106 93 98
Benzodiazepines (Tranquilizers)
Alprazolam 44 54 67 50 49 44 47 61 50 Bromazepam 27 58 67 59 63 65 77 59 81
Chlordiazepoxide 75 49 69 51 33 43 42 45 31 Clobazam 78 61 80 67 67 68 61 77 60 Diazepam 73 36 62 40 37 32 29 38 33
Nordiazepam 61 26 40 29 27 21 26 34 25 Flunitrazepam 28 60 68 64 61 61 57 67 62
7-amine-flunitrazepam 58 8 20 11 17 7 13 20 22 Lorazepam 33 44 56 41 46 42 40 38 41 Nitrazepam 14 41 53 44 45 35 41 54 49 Midazolam 56 45 56 28 22 25 27 29 19
S57
Oxazepam 31 40 61 44 49 38 53 44 42 Temazepam 55 47 61 44 48 42 47 44 46
Barbiturates Phenobarbital 75 69 128 34 131 118 85 79 133 Pentobarbital 79 71 98 129 111 136 195 154 110
Antipsychotics
Chlorpromazine 31 2 11 2 1 1 0 1 0 Clozapine 61 29 43 11 8 13 12 8 6
Norclozapine 36 22 28 7 6 9 9 7 6 Olanzapine 39 33 45 16 9 20 14 12 9 Risperidone 43 11 16 6 8 7 13 5 7
9-OH-Risperidone 41 19 18 16 14 14 23 17 14
Anesthetics
Lidocaine 74 86 89 81 78 86 87 90 85 Fentanyl 59 37 50 23 18 22 23 18 12
Norfentanyl 74 77 78 82 85 91 73 88 84 Thiopental 51 58 48 4 152 129 0 91 33 Ketamine 78 87 87 79 80 100 86 87 90
Norketamine 70 81 88 56 74 77 70 54 60
Antiepileptic
Carbamazepine 91 79 93 91 77 86 79 87 83 Lamotrigine 74 72 58 43 28 55 49 44 38 Topiramate 75 81 140 86 84 93 97 123 82
Levetiracetam 20 82 81 88 94 100 106 104 95 Phenytoin 45 51 93 57 82 100 63 69 25 Primidone 90 80 87 94 103 84 92 93 100
Valproic acid 89 100 122 100 127 0 0 107 104 Tricyclic Amitriptylline 62 20 31 10 6 11 12 5 5
S58
Antidepressants (TCAs)
Nortriptyline 39 11 18 4 3 3 4 2 2 Clomipramine 44 5 15 2 1 2 4 1 1
Imipramine 54 15 23 6 4 8 8 4 4 Doxepin 90 27 32 10 9 14 11 9 5
Tetracyclic Antidepressants
(TeCAs)
Mirtazapine 68 61 75 50 39 49 47 42 33
8-OH mirtazapine 43 61 80 60 44 54 51 53 46
SSRIs (Selective Serotonin Reuptake
Inhibitors)
Citalopram 88 71 72 47 35 49 47 36 27 Fluoxetine 52 7 14 0 1 6 3 0 1 Paroxetine 36 8 15 3 2 5 5 4 4 Sertraline 45 7 17 1 2 2 11 0 0
Norsertraline 61 57 47 57 46 50 78 39 34 SNRIs (Serotonin–
Norepinephrine Reuptake inhibitors)
Venlafaxine 70 87 79 72 62 77 78 68 56
Sympathomimetics Ephedrine 79 104 91 91 110 123 106 107 106
Norephedrine 62 80 91 87 95 93 76 91 95 Hypnotics Zopiclone 15 73 77 71 68 82 74 73 64
Temperature during the ultrasound assisted extraction was 40 °C.
S1: 3 x 2 mL mixture of water and 0.1 % EDTA / methanol (1:1).
S2: 2 mL acidified water with formic acid 0.5 % (pH=2.5) and 0.1 % EDTA, 2 mL mixture of acidified water with formic acid/methanol (1:1) and 2 mL methanol.
S3: 3 x 2 mL mixture of acidified water with formic acid 0.5 % (pH=2.5) and 0.1 % EDTA / methanol (1:1).
S4: 2 mL acidified water with formic acid 0.5 % (pH=2.5) and 0.1 % EDTA, 2 mL methanol and 2 mL acetone.
S5: 3 x 2 mL mixture of acidified water with formic acid 0.5 % (pH=2.5) and 0.1 % EDTA /methanol/acetone (1:1:1).
S59
S6: 2 mL acidified water with formic acid 0.5 % (pH=2.5) and 0.1 % EDTA , 2 mL methanol and 2 mL ethyl acetate.
S7: 3 x 2 mL mixture of acidified water with formic acid 0.5 % (pH=2.5) and 0.1 % EDTA /methanol/ethyl acetate (1:1:1).
S8: 2 mL acidified water with formic acid 0.5 % (pH=2.5) and 0.1 % EDTA, 2 mL methanol and 2 mL acetonitrile.
S9: 3 x 2 mL mixture of acidified water with formic acid 0.5 % (pH=2.5) and 0.1 % EDTA /methanol/acetonitrile (1:1:1).
