. Author manuscript; available in PMC: 2020 May 1.

Published in final edited form as: Mol Cancer Res. 2019 Feb 11;17(5):1155–1165. doi: 10.1158/1541-7786.MCR-18-1057

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/z were searched against Lipid Maps database and assignments were proposed, assignments were accepted if Δppm < 2.

m/z_meas	AUC (ROC curve)	P-value (t-test)	Assignment	m/z_calc	Proposed formula	Ion	Δppm
672.42175	0.896465	<0.001	PE(28:1(OH))	672.4211	C33H64NO9PNa	[M+Na]⁺	0.97
756.55066	0.884178	<0.001	PC(32:0)	756.5514	C40H80NO8PNa	[M+Na]⁺	−0.98
725.5567	0.875336	<0.001	SM(d34:1)	725.5568	C39H79N2O6PNa	[M+Na]⁺	−0.14
697.4776	0.842421	<0.001	PA(34:1)	697.4779	C37H71O8PNa	[M+Na]⁺	−0.43
776.59216	0.836056	<0.001	CerP(d44:3)	776.5928	C44H84NO6PNa	[M+Na]⁺	−0.82
942.62207	0.831284	<0.001	PS(48:9)	942.6219	C54H89NO10P	[M+H]⁺	0.18
721.47803	0.826778	<0.001	PA(36:3)	721.4779	C39H71O8PNa	[M+Na]⁺	0.18
780.54834	0.824187	<0.001	CL(80:9)	780.5482	C89H158O17P2	[M+2H]²⁺	0.18
943.56824	0.821017	<0.001	PI(44:9)	943.5695	C53H84O12P	[M+H-H2O]⁺	−1.34
969.58246	0.818404	<0.001	PI(O-42:6)	969.5803	C51H89O12P	[M+2Na-H]⁺	2.23
745.47552	0.816761	<0.001	PS(32:4)	745.4763	C38H70N2O10P	[M+NH4]⁺	−1.05
723.49335	0.816391	<0.001	PA(36:2)	745.4755	C39H73O8PNa	[M+Na]⁺	−0.21
778.60876	0.813485	<0.001	CerP(d44:2)	778.6085	C44H86NO6PNa	[M+Na]⁺	0.33
945.5838	0.812709	<0.001	PI(P-42:6)	945.5827	C51H87O12PNa	[M+Na]⁺	1.16
995.59589	0.804375	<0.001	PI(P-44:6)	995.596	C53H91O12P	[M+2Na-H]⁺	−0.11
783.56787	0.803694	<0.001	CL(76:0)	783.5692	C85H166O17P2Na2	[M+2Na]²⁺	−1.70
749.50769	0.802757	<0.001	PS(32:2)	749.5076	C38H74N2O10P	[M+NH4]⁺	0.12
666.48358	0.802267	<0.001	CerP(d36:2)	666.4833	C36H70NO6PNa	[M+Na]⁺	0.42
781.5531	0.799709	<0.001	CL(76:2)	781.5536	C85H162O17P2Na2	[M+2Na]²⁺	−0.64
782.56549	0.799189	<0.001	PC(34:1)	782.567	C42H82NO8PNa	[M+Na]⁺	−1.93
747.49188	0.798069	<0.001	PS(32:3)	747.4919	C38H72N2O10P	[M+NH4]⁺	−0.03
613.34918	0.787268	<0.001	LPG(26:6)	613.35	C32H54O9P	[M+H]⁺	−1.34
973.60712	0.774293	<0.001	PA(54:11)	973.6083	C57H91O8PK	[M+K]⁺	−1.21
804.54663	0.77272	<0.001	LacCer(d30:2)	804.5468	C42H78NO13	[M+H]⁺	−0.21
999.68384	0.77175	<0.001	MIPC(m38:1)	999.6856	C50H100N2O15P	[M+NH4]⁺	−1.76
998.68329	0.765729	<0.001	PS(50:6)	998.6845	C56H98NO10PNa	[M+Na]⁺	1.19
734.56921	0.762519	<0.001	PC(32:0)	734.5694	C40H81NO8P	[M+H]⁺	−0.26
970.65326	0.759785	<0.001	PS(50:9)	970.6532	C56H93NO10P	[M+H]⁺	0.06
914.59161	0.757626	<0.001	PS(46:9)	914.5906	C52H85NO10P	[M+H]⁺	1.10
915.59595	0.756136	<0.001	PI(40:4)	915.5957	C49H88O13P	[M+H]⁺	0.27
806.56427	0.753874	<0.001	CL(84:11)	806.5638	C93H162O17P2	[M+2H]²⁺	0.58