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Table 1 Some discriminant features, putatively annotated, extracted by the different OPLS-DA models for MPSIIIA, MPSIIIB, MPSIIIC and MPSIIID

From: Unveiling metabolic remodeling in mucopolysaccharidosis type III through integrative metabolomics and pathway analysis

HMDB

Putative annotation

Formula

M

m/z

Adduct

Δ m/z (ppm)

tR (min)

tD (ms)

CCS (A2)

%RSD

HMDB01238

N-Acetylserotonin

C12H14N2O2

218.1055

241.0985

M + Na

13

5.44

2.65

146.0

16.76

HMDB12267

N-Succinyl-l,l-2,6-diaminopimelate

C11H18N2O7

290.1114

291.1223

M + H

10

7.48

3.24

162.5

9.90

HMDB33752

3-2-Hydroxyphenyl-propanoic acid

C9H10O3

166.0629

199.0970

M + CH3OH + H

3

6.77

2.38

138.8

21.89

HMDB10347

Octanoylglucuronide

C14H24O8

320.1471

303.1445

M − H2O + H

0

7.05

3.40

166.8

16.52

  1. M monoisotopic mass, ppm parts per million, tR retention time, tD drift time, CCS cross collision section, VIP variable importance in projection