. 2010 Jan 6;6(2):312–321. doi: 10.1007/s11306-009-0196-9

Table 1.

List of predicted metabolites using the gap filling method

Name	Formula	Mass^a	Observation
Ammonia	H₃N₁	17.02600	Below mass acquisition range
Acetaldehyde	C₂H₄O₁	44.02567	Below mass acquisition range
Glycine	C₂H₅N₁O₂	75.03148	Below mass acquisition range
l-Alanine	C₃H₇N₁O₂	89.04713	Bellow mass acquisition range
Dihydrouracil	C₄H₆N₂O₂	114.04238	Observed
5-Aminopentanamide	C₅H₁₂N₂O₁	116.09441	Observed
l-Cysteine	C₃H₇N₁O₂S₁	121.01920	Observed
l-Glutamate gamma-semialdehyde	C₅H₉N₁O₃	131.05769	Observed
l-Homocysteine	C₄H₉N₁O₂S₁	135.03485	Not observed in positive mode
2-Keto-6-aminocaproate	C₆H₁₁N₁O₃	145.07334	Not observed in positive mode
4-(3-Pyridyl)-3-butenoate	C₉H₉N₁O₂	163.06278	Not observed in positive mode
Phenylpyruvate	C₉H₈O₃	164.04680	Observed
O-Phospho-l-homoserine	C₄H₁₀N₁O₆P₁	199.02402	Not observed in positive mode
Deoxyribose 1-phosphate	C₅H₁₁O₇P₁	214.02369	Not observed in positive mode
O-Succinyl-l-homoserine	C₈H₁₃N₁O₆	219.07374	Not observed in positive mode
Ribose 1-phosphate	C₅H₁₁O₈P₁	230.01861	Not observed in positive mode
Deoxyadenosine	C₁₀H₁₃N₅O₃	251.10129	Observed
Inosine 5′-phosphate	C₁₀H₁₃N₄O₈P₁	348.04655	Not observed in positive mode

The last column presents the result of the mass spectrometric analysis based on the detection of metabolite MH⁺ ions

^aCalculated mass for the considered metabolite (the searched m/z ratio were 1.00723 mass unit above due to protonation)