Table 1 Fifteen test compounds used to assess the interlaboratory comparability of tandem mass spectral data

Amiloride

DTXSID9043853

NC(=N)NC(=O)C1=NC(Cl)=C(N)N=C1N

C₆H₈ClN₇O

Phenazone

DTXSID6021117

CN1N(C(=O)C=C1C)C1=CC=CC=C1

C₁₁H₁₂N₂O

Cyclizine

DTXSID4022864

CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1

C₁₈H₂₂N₂

Desipramine

DTXSID6022896

CNCCCN1C2=C(CCC3=C1C=CC=C3)C=CC=C2

C₁₈H₂₂N₂

Dibucaine

DTXSID3045271

CCCCOC1=CC(C(=O)NCCN(CC)CC)=C2C=CC=CC2=N1

C₂₀H₂₉N₃O₂

Dixyrazine

DTXSID10947639

CC(CN1CCN(CC1)CCOCCO)CN2C3=CC=CC=C3SC4=CC=CC=C42

C₂₄H₃₃N₃O₂S

Dothiepin

DTXSID2022961

CN(C)CCC=C1C2=CC=CC=C2CSC2=C1C=CC=C2

C₁₉H₂₁NS

Ethambutol

DTXSID8023006

CC[C@@H](CO)NCCN[C@@H](CC)CO

C₁₀H₂₄N₂O₂

Etofylline

DTXSID5023031

CN1C2=C(N(CCO)C=N2)C(=O)N(C)C1=O

C₉H₁₂N₄O₃

Mefruside

DTXSID0048844

CN(CC1(C)CCCO1)S(=O)(=O)C1=CC=C(Cl)C(=C1)S(N)(=O)=O

C₁₃H₁₉ClN₂O₅S₂

Metoclopramide

DTXSID6045169

CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC

C₁₄H₂₂ClN₃O₂

Nylidrin

DTXSID4023387

CC(CCC1=CC=CC=C1)NC(C)C(O)C1=CC=C(O)C=C1

C₁₉H₂₅NO₂

Phentermine

DTXSID9023461

CC(C)(N)CC1=CC=CC=C1

C₁₀H₁₅N

Sulfamethoxazole

DTXSID8026064

CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1

C₁₀H₁₁N₃O₃S

Sulfamoxole

DTXSID5023617

CC1=C(C)N=C(NS(=O)(=O)C2=CC=C(N)C=C2)O1

C₁₁H₁₃N₃O₃S