Table 3 Differential metabolites for discrimination between HG BC patients and LG BC patients.

No.	t_R(min)	m/z^a	Formula	Metabolites^b	VIP^e	p value^f	FC^g	AUC^h	sensitivity (%)	specificity (%)
1	0.66	296.0661	C₈H₁₄N₃O₇P	5-Aminoimidazole ribonucleotide^c	1.71	1.79 × 10⁻⁸	1.34	0.79(0.68–0.89)	0.73	0.68
2	1.02	137.0457	C₅H₄N₄O	Hypoxanthine^d	1.49	2.04 × 10⁻⁶	1.35	0.79(0.67–0.88)	0.68	0.70
3	1.44	269.0880	C₁₀H₁₂N₄O₅	Inosine^d	1.72	1.34 × 10⁻⁸	1.44	0.86(0.75–0.93)	0.68	0.82
4	4.83	265.1182	C₁₃H₁₆N₂O₄	Acetyl-N-formyl-5-methoxykynurenamine^d	1.54	8.81 × 10⁻⁷	1.41	0.80(0.69–0.89)	0.82	0.70
5	5.67	304.2112	C₁₅H₂₉NO₅	3-hydroxyoctanoyl carnitine^c	1.08	9.55 × 10⁻⁴	0.73	0.67(0.55–0.78)	0.70	0.65
6	6.63	176.0697	C₁₀H₉NO₂	Indoleacetic acid^d	1.82	1.20 × 10⁻⁹	1.34	0.88(0.77–0.94)	0.76	0.80
7	6.91	332.2428	C₁₇H₃₃NO₅	3-hydroxydecanoyl carnitine^c	1.38	1.39 × 10⁻⁵	0.76	0.80(0.69–0.89)	0.76	0.73
8	7.80	466.3159	C₂₆H₄₃NO₆	Glycocholic acid^d	1.19	2.64 × 10⁻⁴	1.39	0.77(0.65–0.86)	0.62	0.70
9	8.09	512.3345	C₂₄H₅₀NO₈P	PS(O-18:0/0:0)^c	1.69	2.78 × 10⁻⁸	1.35	0.88(0.77–0.94)	0.73	0.82
10	8.39	318.3003	C₁₈H₃₉NO₃	Phytosphingosine^d	1.60	2.40 × 10⁻⁷	1.40	0.84(0–.73–0.92)	0.76	0.68
11	9.23	302.3052	C₁₈H₃₉NO₂	Sphinganine^d	1.88	1.60 × 10⁻¹⁰	1.38	0.91(0.81–0.96)	0.80	0.76
12	9.85	422.3263	C₂₃H₄₅NO₄	linolenyl carnitine^c	1.42	8.24 × 10⁻⁶	1.38	0.77(0.65–0.86)	0.68	0.76
13	13.44	552.4028	C₂₈H₅₈NO₇P	LysoPC(20:0)^d	1.39	1.22 × 10⁻⁵	1.34	0.76(0.64–0.86)	0.70	0.65

^aThe ions were [M + H]⁺. ^bThe metabolites marked with “c” were putatively annotated, the metabolites marked with “d” were structurally identified by reference standards, and those in italic type were subjected to variable selection analysis prior to a binary logistic regression analysis. ^eVariable importance in the projection (VIP) was obtained from the OPLS-DA model. ^fThe p value was calculated from Student’s t test. ^gFold change was calculated from the normalized peak area of HG BC group vs LG BC group. ^hArea under the receiver operating characteristic (ROC) curve, with the 95% confidence interval (CI) range in parentheses.

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