Table 3. List of assigned ¹H-¹³C HSQC peaks for metabolites detected in brain tumor extracts.

Some metabolites may contain common peaks due to peak overlapping with one another.

Compound	Group	1H shift (ppm)	13C shift (ppm)
Alanine	2CH	3.79	53.4
	3CH3	1.48	19.0
γ-aminobutyrate (GABA)	2CH2	2.30	37.1
	3CH2	1.91	26.4
	4CH2	2.99	42.3
Arginine	2CH	3.77	57.3
	3CH2	1.92	30.5
	4CH2	1.66	26.8
	5CH2	3.25	43.4
Asparagine	2CH	4.00	54.2
	3CH2	2.95	37.3
		2.87	37.4
Aspartate	2CH	3.90	55.1
	3CH2	2.82	39.4
		2.68	39.3
Betaine	N(CH3)3	3.26	56.3
	2CH2	3.91	69.2
Choline	N(CH3)3	3.20	56.7
	1CH2	4.06	58.5
	2CH2	3.52	70.3
Creatine/phosphocreatine	N(CH3)	3.03	39.5
	2CH2	3.92	56.4
Cystathionine
- Homocysteine moeity	2CH	3.87	56.6
	3CH2	2.21	33.0
		2.16	33.0
	4CH2	2.73	29.9
- Serine/cysteine moeity	2CH	3.96	56.5
	3CH2	3.15	34.8
		3.10	34.8
Cystine	2CH	4.13	56.1
	3CH2	3.39	40.6
		3.20	40.5
Ethanolamine	1CH2	3.82	60.4
	2CH2	3.14	44.1
Glucose
- α-anomer	1CH	5.23	95.0
	2CH	3.53	75.3
	3CH	3.70	75.3
	4CH	3.41	72.5
	5CH	3.84	74.5
	6CH	3.81	63.7
		3.73	63.6
- β-anomer	1CH	4.65	98.9
	2CH	3.24	77.1
	3CH	3.47	78.8
	4CH	3.41	72.5
	5CH	3.47	78.8
	6CH	3.88	63.9
		3.73	63.6
Glutamate	2CH	3.76	57.5
	3CH2	2.06	29.8
	4CH2	2.36	36.4
Glutamine	2CH	3.78	57.1
	3CH2	2.13	29.8
	4CH2	2.45	33.7
Glycerol	1CH2	3.65	65.4
		3.56	65.4
	2CH	3.78	75.0
Glycerophosphorylcholine
- Glycerol moeity	1CH2	3.68	65.0
		3.62	64.9
	2CH	3.92	73.5
	3CH2	3.95	69.4
		3.88	69.4
- Choline moeity	7CH2	4.33	62.3
	8CH2	3.68	68.9
	N(CH3)3	3.23	56.8
Glycine	2CH2	3.56	44.3
Histidine	αCH	3.99	57.6
	βCH2	3.24	30.6
		3.16	30.6
	2CH	7.93	138.8
	5CH	7.10	119.8
2-Hydroxyglutarate	2CH	4.02	75.0
	3CH2	2.00	33.9
		1.84	33.9
	4CH2	2.29	36.4
		2.24	36.4
Hypotaurine	1CH2	2.64	58.3
	2CH2	3.36	36.5
myo-Inositol	1CH, 3CH	3.53	74.0
	2CH	4.06	75.1
	4CH, 6CH	3.62	75.3
	5CH	3.27	77.2
scyllo-Inositol	1-6CH	3.35	76.5
Isoleucine	2CH	3.67	62.4
	3CH	1.99	38.7
	4CH2	1.48	27.3
		1.26	27.4
	5CH3	0.94	13.9
	3C-CH3	1.01	17.5
Lactate	2CH	4.11	71.4
	3CH3	1.33	22.9
Leucine	2CH	3.74	56.3
	3CH2	1.75	42.7
		1.69	42.6
	4CH	1.72	26.9
	5CH3	0.97	24.9
	5'CH3	0.96	23.8
Lysine	2CH	3.77	57.3
	3CH2	1.91	32.7
	4CH2	1.51	24.3
		1.44	24.5
	5CH2	1.72	29.2
	6CH2	3.02	42.0
Malate	2CH	4.31	73.2
	3CH2	2.68	45.3
		2.38	45.3
Mannitol	1CH2	3.87	66.0
		3.69	65.9
	2CH	3.76	73.7
	3CH	3.80	72.2
Methionine	2CH	3.87	56.6
	3CH2	2.21	33.0
		2.16	33.0
	4CH2	2.65	31.7
	6CH3	2.12	16.9
Phenylalanine	αCH	4.00	58.9
	βCH2	3.29	39.2
		3.12	39.4
	2CH	7.33	132.2
	3CH	7.43	132.0
	4CH	7.38	130.6
Phosphorylcholine	N(CH3)3	3.20	56.7
	1CH2	4.18	61.0
	2CH2	3.60	69.3
Phosphorylethanolamine	1CH2	3.98	63.1
	2CH2	3.22	43.4
Proline	2CH	4.13	64.1
	3CH2	2.36	31.8
		2.08	31.8
	4CH2	2.02	26.6
	5CH2	3.42	49.0
		3.34	49.0
Pyruvate	3CH3	2.36	29.9
Serine	2CH	3.85	59.2
	3CH2	3.95	63.1
Spermine/Spermidine
- Putrescine moiety	1CH2	3.11	49.9
	2CH2	1.79	25.6
	3CH2	1.76	26.7
	4CH2	3.02	42.0
- 3-aminopropyl moeity	1CH2	3.15	47.3
	2CH2	2.10	26.7
	3CH2	3.12	39.4
Taurine	1CH2	3.26	50.3
	2CH2	3.43	38.2
Threonine	2CH	3.59	63.3
	3CH	4.26	68.8
	4CH3	1.33	22.3
Tyrosine	αCH	3.94	59.0
	βCH2	3.21	38.3
		3.06	38.4
	2CH	7.20	133.7
	3CH	6.90	118.7
Uracil	4CH	7.56	146.6
	5CH	5.80	103.9
Uridine
- Uracil moeity	5CH	5.90	105.1
	6CH	7.88	144.7
- Ribose moeity	1'CH	5.92	92.2
	2'CH	4.36	76.4
	3'CH	4.23	72.3
	4'CH	4.13	87.1
	5'CH2	3.91	63.7
		3.81	63.7
Valine	2CH	3.61	63.3
	3CH	2.28	32.0
	4CH3	1.04	20.9
	4'CH3	0.99	19.5