Table 1.

Classifying m/z values between segmented tumor regions of Gleason scores (GS): GS (3+4) = 7 and GS (4+3) = 7; only ions with ROC curve AUC > 0.75 were considered for further identification

m/zmeasAUC (ROC curve)P (t test)Assignmentm/zcalcProposed formulaIonΔppm
672.421750.896465<0.001PE(28:1(OH))672.4211C33H64NO9PNa[M+Na]+0.97
756.550660.884178<0.001PC(32:0)756.5514C40H80NO8PNa[M+Na]+−0.98
725.55670.875336<0.001SM(d34:1)725.5568C39H79N2O6PNa[M+Na]+−0.14
697.47760.842421<0.001PA(34:1)697.4779C37H71O8PNa[M+Na]+−0.43
776.592160.836056<0.001CerP(d44:3)776.5928C44H84NO6PNa[M+Na]+−0.82
942.622070.831284<0.001PS(48:9)942.6219C54H89NO10P[M+H]+0.18
721.478030.826778<0.001PA(36:3)721.4779C39H71O8PNa[M+Na]+0.18
780.548340.824187<0.001CL(80:9)780.5482C89H158O17P2[M+2H]2+0.18
943.568240.821017<0.001PI(44:9)943.5695C53H84O12P[M+H-H2O]+−1.34
969.582460.818404<0.001PI(O-42:6)969.5803C51H89O12P[M+2Na-H]+2.23
745.475520.816761<0.001PS(32:4)745.4763C38H70N2O10P[M+NH4]+−1.05
723.493350.816391<0.001PA(36:2)745.4755C39H73O8PNa[M+Na]+−0.21
778.608760.813485<0.001CerP(d44:2)778.6085C44H86NO6PNa[M+Na]+0.33
945.58380.812709<0.001PI(P-42:6)945.5827C51H87O12PNa[M+Na]+1.16
995.595890.804375<0.001PI(P-44:6)995.596C53H91O12P[M+2Na-H]+−0.11
783.567870.803694<0.001CL(76:0)783.5692C85H166O17P2Na2[M+2Na]2+−1.70
749.507690.802757<0.001PS(32:2)749.5076C38H74N2O10P[M+NH4]+0.12
666.483580.802267<0.001CerP(d36:2)666.4833C36H70NO6PNa[M+Na]+0.42
781.55310.799709<0.001CL(76:2)781.5536C85H162O17P2Na2[M+2Na]2+−0.64
782.565490.799189<0.001PC(34:1)782.567C42H82NO8PNa[M+Na]+−1.93
747.491880.798069<0.001PS(32:3)747.4919C38H72N2O10P[M+NH4]+−0.03
613.349180.787268<0.001LPG(26:6)613.35C32H54O9P[M+H]+−1.34
973.607120.774293<0.001PA(54:11)973.6083C57H91O8PK[M+K]+−1.21
804.546630.77272<0.001LacCer(d30:2)804.5468C42H78NO13[M+H]+−0.21
999.683840.77175<0.001MIPC(m38:1)999.6856C50H100N2O15P[M+NH4]+−1.76
998.683290.765729<0.001PS(50:6)998.6845C56H98NO10PNa[M+Na]+1.19
734.569210.762519<0.001PC(32:0)734.5694C40H81NO8P[M+H]+−0.26
970.653260.759785<0.001PS(50:9)970.6532C56H93NO10P[M+H]+0.06
914.591610.757626<0.001PS(46:9)914.5906C52H85NO10P[M+H]+1.10
915.595950.756136<0.001PI(40:4)915.5957C49H88O13P[M+H]+0.27
806.564270.753874<0.001CL(84:11)806.5638C93H162O17P2[M+2H]2+0.58
  • NOTE: m/z were searched against Lipid Maps database and assignments were proposed; assignments were accepted if Δppm < 2.