Table 1.

Summary of the differential metabolites in GEM-S/R pancreatic tumor-bearing mice treated with GEM-based chemotherapy.

Name	Group	Molecular formula	Ion (m/z)	RT/min	ESI mode
l-Arginine	AA-1	C6H14N4O2	173.1022	1.55	M – H
l-Glutamine	AA-2	C5H10N2O3	145.0612	1.60	M – H
l-Kynurenine	AA-3	C10H12N2O3	207.0760	2.92	M – H
l-Methionine	AA-4	C5H11NO2S	150.0582	2.21	M + H
l-Phenylalanine	AA-5	C9H11NO2	164.0715	3.45	M – H
l-Threonine	AA-6	C4H9NO3	118.0503	1.58	M – H
L-Tryptophan	AA-7	C11H12N2O2	205.0972	3.69	M + H
l-Tyrosine	AA-8	C9H11NO3	182.0809	2.82	M + H
Acetyl-l-carnitine	AC-1	C9H17NO4	204.1228	1.66	M + H
Butyryl-l-carnitine	AC-2	C11H21NO4	232.1539	3.27	M + H
Decanoyl-l-carnitine	AC-3	C17H33NO4	316.2473	5.58	M + H
Decenoyl-l-carnitine	AC-4	C17H31NO4	314.2314	5.46	M + H
Dodecanoyl-l-carnitine	AC-5	C19H37NO4	344.2788	5.68	M + H
Glutaryl-l-carnitine	AC-6	C12H21NO6	276.1417	2.91	M + H
Hexadecanoyl-l-carnitine	AC-7	C23H45NO4	400.3449	7.79	M + H
Hexadecenoyl-l-carnitine	AC-8	C23H43NO4	398.3264	7.02	M + H
Hexanoyl-l-carnitine	AC-9	C13H25NO4	260.1845	4.00	M + H
Hexenoyl-l-carnitine	AC-10	C13H23NO4	258.1699	5.29	M + H
l-Carnitine	AC-11	C7H15NO3	162.1125	1.60	M + H
Octadecadienyl-l-carnitine	AC-12	C25H45NO4	424.3411	7.40	M + H
Octadecanoyl-l-carnitine	AC-13	C25H49NO4	428.3724	9.17	M + H
Octadecenoyl-l-carnitine	AC-14	C25H47NO4	426.3569	8.21	M + H
Tetradecadienyl-l-carnitine	AC-15	C21H37NO4	368.2785	5.64	M + H
Tetradecanoyl-l-carnitine	AC-16	C21H41NO4	372.3096	6.62	M + H
Tetradecenoyl-l-carnitine	AC-17	C21H39NO4	370.2954	6.09	M + H
Valeryl-l-carnitine	AC-18	C12H23NO4	246.1699	3.58	M + H
(Iso)leucyl-phenylalanine	DP-1	C15H22N2O3	279.1746	2.11	M + H
Glycyl-phenylalanine	DP-2	C11H14N2O3	221.0916	3.59	M – H
Histidinyl-cysteine	DP-3	C9H14N4O3S	259.0889	1.93	M + H
(±)4-HDoHE	FA-1	C22H32O3	343.2267	8.22	M – H
(±)5-HETE	FA-2	C20H32O3	319.2220	11.62	M – H
(R)-3-Hydroxy-hexadecanoic acid	FA-3	C16H32O3	271.2264	8.19	M – H
20-OH-LTB4	FA-4	C20H32O4	335.2218	7.28	M – H
9-Octadecenoic acid	FA-5	C18H33FO2	345.2425	9.10	M + FA – H
Arachidonic acid	FA-6	C20H32O2	303.2322	10.76	M – H
Docosahexaenoic acid	FA-7	C22H32O2	327.2323	10.60	M – H
EPA	FA-8	C20H30O2	301.2163	10.22	M – H
1-Linoleoyl glycerophosphocholine	LPC-1	C26H50NO7P	520.3404	7.61	M + H
LysoPC(14:0)	LPC-2	C22H46NO7P	468.3106	9.53	M + H
LysoPC(16:0)	LPC-3	C24H50NO7P	496.3402	8.46	M + H
LysoPC(17:0)	LPC-4	C25H52NO7P	554.3449	9.23	M + FA – H
LysoPC(18:0)	LPC-5	C26H54NO7P	524.3716	10.17	M + H
LysoPC(18:2)	LPC-6	C26H50NO7P	564.3309	7.62	M + FA – H
LysoPC(20:3)	LPC-7	C28H52NO7P	568.3404	7.86	M + Na
LysoPC(20:4)	LPC-8	C28H50NO7P	588.3302	7.61	M + FA – H
LysoPC(20:5)	LPC-9	C28H48NO7P	542.3233	7.13	M + H
LysoPC(22:6)	LPC-10	C30H50NO7P	612.3300	7.52	M + FA – H
LysoPC(P-16:0)	LPC-11	C24H50NO6P	524.3342	8.79	M + FA – H
PC(O-16:0/0:0)	LPC-12	C23H48NO7P	482.3235	10.87	M + H
LysoPE(0:0/20:5)	LPE-1	C25H42NO7P	500.2783	7.06	M + H
LysoPE(20:2)	LPE-2	C25H48NO7P	504.3077	7.62	M – H
Succinoadenosine	NuA	C14H17N5O8	382.0974	2.94	M – H
Uridine	NuC	C9H12N2O6	245.0732	1.93	M + H
2-Methyl-3-hydroxypropanoate	OA-1	C4H8O3	103.0401	2.69	M – H
3-Hydroxyadipic acid	OA-2	C6H10O5	161.0442	1.57	M – H
3-Indolelactic acid	OA-3	C10H9NO	204.0659	4.03	M + FA – H
Citric acid	OA-4	C6H8O7	191.0193	2.17	M – H
Fumaric acid	OA-5	C4H4O4	115.0035	2.30	M – H
Gluconic acid	OA-6	C6H12O7	195.0498	1.64	M – H
l-2-Aminoadipic acid	OA-7	C6H11NO4	162.0760	2.84	M + H
Lactic acid	OA-8	C3H6O3	91.0396	2.17	M + H
l-Glutamate	OA-9	C5H9NO4	146.0462	2.05	M – H
Malic acid	OA-10	C4H6O5	133.0142	1.89	M – H
Pyrroline hydroxycarboxylic acid	OA-11	C5H7NO3	130.0505	1.57	M + H
Uric acid	OA-12	C5H4N4O3	169.0353	2.39	M + H
(10E)-9-Oxo-10-hexadecenoic acid	Others-1	C16H28O3	269.2111	8.01	M + H
Succinic anhydride	Others-2	C4H4O3	101.0239	2.80	M + H
PE(20:0/20:4)	PE-1	C45H82NO8P	840.5732	8.66	M + FA – H
PE(P-18:0/0:0)	PE-2	C23H48NO6P	464.3131	10.35	M – H
1-[(5-Amino-5-carboxypentyl)amino]−1-deoxyfructose	Sca-1	C12H24N2O7	353.1441	10.77	M + FA – H
D-galactose	Sca-2	C6H12O6	179.0552	1.57	M – H
3α,7α-Dihydroxy-5beta-cholestan-26-al	ST-1	C26H42O4	463.3055	5.34	M + FA – H
7α-Hydroxycholest-4-en-3-one	ST-2	C27H44O2	445.3314	11.80	M + FA – H
Chenodeoxycholate	ST-3	C24H40O4	391.2832	6.80	M – H
Glycocholate	ST-4	C26H43NO6	466.3166	10.96	M + H

RT, retention time; ESI, electrospray ionization.