Table 5

Masses and fragments of the masses of polar metabolites identified by means of LC-nanomate-Orbitrap.

Compound

Parent mass(M+1)1

Neutral

formula

Deviation (mDa)1

Fragments1


Proline

116.07046

C5H9NO2

-0.145

70.0649


86.0961

Leucine/Isoleucine

132.10191

C6H13NO2

0.005

69.0696


72.0805

Spermidine

146.16503

C7H19N3

-0.144

112.1117


158.0443

N-acetyl-aspartate

176.05542

C6H9NO5

0.091

134.0444

88.0390


165.0542

Tyrosine

182.08118

C9H11NO3

0.010

136.0754

119.0489


72.0806

Acetyl spermidine

188.17580

C9H21N3O

0.061

17.1019

171.1487


188.0702

L-tryptophan

205.09717

C11H12N2O2

0.016

146.0597

118.0648


193.0339

Citric acid (NH4+)

210.0606

C6H8O7 (+NH3)

0.002

175.0233

129.0179


173.0804

Propionylcarnitine

218.13869

C10H19NO4

0.005

155.0699


202.1070

Pantothenic acid

220.11792

C9H17NO5

-0.029

184.0963

90.0547


100,0754

Unknown2

230.18622

C11H24O2N3

-0.084

183.1121

213.1520


173.0802

Butyrylcarnitine

232.15416

C11H21NO4

-0.175

85.0281


Unknown2

250.03784

C6H12O3N4P2

-0.075

---


Unknown2

258.11020

C8H20O6NP

0.100

104.1067

C7H14ON8P

0.104


179.0414

162.0216

Glutathione reduced

308.09103

C10H17N3O6S

-0.052

144.0110

116.0161


UMP

325.04318

C9H13N2O9P

0.037

97.0281


C10H14N5O7P

0.001

136.0615

AMP

348.07036

119.0349


296.0650

Unknown

425.10794

---

---

350,0753


UDP-N-acetyl-galactosamine/glucosamine2

608.08866

C17H27N3O17P2

-0.186

405.0079

204.0861


Glutathione oxidized

613.15906

C20H32N6O12S2

-0.178

---


1Experimental value obtained in our measurements

2Tentatively assigned formula(e) and/or identification

Ruiz-Aracama et al. BMC Genomics 2011 12:251   doi:10.1186/1471-2164-12-251

Open Data