From:  Detection of pharmaceuticals and their transformation products in seawaters using off-line solid phase extraction and liquid chromatography-high resolution mass spectrometry

Ultrahigh-performance liquid chromatography-LTQ Orbitrap MS parameters

PharmaceuticalsIS*Elemental composition [M + H]+tR (min)Theoritical mass [M + H]Experimental massMass accuracy (Δppm)DBEFragment ions (NCE 30eV)**
Antibiotics
Erythromycin-H2OCBZ d-10C37H66NO12+4.41716,4580716,45981.7675.5558.3627/540.3530/522.3413
N-Acetyl sulfamethoxazole (M)CBZ d-10C12H14N3O4S+3.96296,0700296,07000.0917.5188.0822/136.0758/236.0492/198.0222/194.0385/190.0977/202.0975
Oxolinic acidCBZ d-10C13H12NO5+4.11262,0710262,07121.2258.5244.0607/262.0711
Oxytetracycline***CBZ d-10C22H25N2O9+3.74461,1555461,15580.78811.5443.1447/426.1180
SulfadiazineCBZ d-10C19H11N4O2S+3.46251,0597251,0599–1.5257.5156.0114/158.0017/108.0441
SulfamethazineCBZ d-10C12H15N4O2S+3.74279,0901279,09141.3517.5186.0335/204.0440/156.0116/124.0869
SulfamethizoleCBZ d-10C9H11N4O2S2+3.71271,0318271,03221.5006.5156.0117/108.0443
SulfamethoxazoleCBZ d-10C10H12N3O3S+3.84254,0594254,05970.7936.5156.0115/188.0822/147.0792/190.0977/160.0870/194.0387/108.0442
SulfamethoxypyridazineCBZ d-10C11H13N4O3S+3.76281,0703281,07061.2907.5156.0115/188.0127/126.0662/108.0442
SulfapyridineCBZ d-10C11H12N3O2S+3.59250,0645250,0645–0.0957.5156.0115/184.0872/108.0442
SulfaquinoxalineCBZ d-10C14H13N4O2S+4.09301,0754301,0753–0.07610.5156.0115/108.0440
SulfathiazoleCBZ d-10C9H10N3O2S2+3.52256,0209256,0208–0.2136.5156.0115/108.0442
TrimethoprimCBZ d-10C14H19N4O3+3.64291,1462291,1450–1.3297.5230.1163/261.0983/123.0663
Stimulant
CaffeineCBZ d-10C8H11N4O2+3.76195,0877195,08791.7835.5138.0662/133.0858/89.0592
Analgesics
ParacetamolCBZ d-10C8H10NO2+3.44152,0706152,0705–0.6914.5110.0598/134.0601
PhenazoneCBZ d-10C11H13N2O+3.91189,1022189,10240.6376.5161.1073/131.0728/144.0807/146.0838/172.0757/174.0787/130.0649
Anticonvulsants
CarbamazepineCBZ d-10C15H13N2O+4.51237,1022237,10240.55010.5194.0965/220.0753
Carbamazepine-10.11-epoxide (M)CBZ d-10C15H13N2O2+4.20253,0972253,0969–0.13510.5236.0704/210.0912
Antidepressants
CitalopramCBZ d-10C20H22FN2O+4.09325,1711325,1710–0.24010.5262.1027/280.1131/307.1606/109.0445
FluoxetineFXT d-5C17H19F3NO+4.54310,1413310,14171.2727.5148,1123
N-Desmethyl sertraline (M)CBZ d-10C16H16Cl2N+4.75292,0654292,0652–0.5198.5275,0000
Norfluoxetine (M)FXT d-5C16H17F3NO+4.54296,1257296,12621.6377.5134,0000
O-Desmethyl venlafaxineCBZ d-10C16H26NO2+3.81264,1958264,19610.4334.5246.1857/107.0490
SertralineCBZ d-10C17H18Cl2N+4.68306,0810306,0809–0.3978.5275.0388/129.0689
VenlafaxineCBZ d-10C17H28NO2+4.06278,2115278,2114–0.3444.5260.2011/121.0646
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IS*: internal standards (CBZ d-10: carbamazepine d-10/FXT d-5: fluoxetine d-5); NCE**: normalized collision energy; oxytetracycline*** NCE: 20 eV