Table 2 Identified metabolites that changed during growth of Clostridium difficile strain 630 in FW media.

From: Increased sporulation underpins adaptation of Clostridium difficile strain 630 to a biologically–relevant faecal environment, with implications for pathogenicity

Peaka

RTb

Comparison of change in metabolite over time (0–6 hr) between FW & BHIc

m/z [M-H]−

MS2d

Formulae [M-H]−

Putative Identity

Database

1

5.18

↑ FW > ↑ BHI

144.0658

126 (18), 116 (28), 100 (44), 98 (46),74 (70)

C6H10NO3

N-butyryl glycine

PC 88412

2

8.03

↑ FW > ↑ BHI

149.0270

119 (30), 101 (48), 89 (60), 83 (66)

C5H9SO3

hydroxyl (methylthio) butanoic acid

PC 11427

3

8.88 9.97

↑ FW > ↑ BHI ↑FW = ↑ BHI

158.0813 158.0813

114 (44), 112 (46), 102 (56), 88 (70), 74 (84) 131 (27), 116 (42), 114 (44), 102 (56), 88 (70) 86 (72), 74 (84)

C7H12NO3 C7H12NO3

pentanoyl glycine isomers

NA

A

9.92

↑FW = ↑ BHI

227.1024

183 (44)

C10H15N2O4

pyroglutamyl valine**

PC 152416

B

10.60

↓ FW = ↓ BHI

259.0741

215 (44), 211 (48), 167 (92)

C18H11O2

pyreneacetic acid

PC 186770

4

10.66

↑FW = ↑ BHI

181.0494

163 (18), 135 (46),119 (62)

C9H9O4

homovanillic acid

CS 1675

5

11.28

↑FW < ↑ BHI

243.1696

225 (18), 199 (44), 182(61) 163 (80), 145 (98), 130 (113) 128 (115)

C12H23N2O3

hexanoyl lysine

CS 7992036

C

11.35

↓ FW = ↓ BHI

269.0761

225 (44), 122 (147)

C11H13N2O6

UK

 

6

11.51

↑FW = ↑ BHI

222.0756

180 (42), 178 (44), 163 (59)

C11H12NO4

N-acetyl tyrosine

PC 68310

D

13.45

↑ FW > ↑ BHI

131.0707

85 (46)

C6H11O3

hydroxycaproic acid

PC 99824

E

13.79

↑ FW > ↑ BHI

131.0706

85 (46)

C6H11O3

hydroxycaproic acid isomer

PC 99824

7

14.85

↑ FW > ↑ BHI

172.0968

130 (42), 128 (44), 88 (84), 74 (98)

C8H14NO3

pentanoyl alanine

CS 15621024

F

15.20

↓ FW = ↓ BHI

241.1182

197 (44)

C11H17N2O4

UK

 

8

16.18

↑ FW > ↑ BHI

172.0966

154 (18), 130 (42), 128 (44), 88 (84), 74 (98)

C8H14NO3

hexanoyl glycine (N-caproylglycine)

CS 89859

G

16.66

↑ FW > ↑ BHI

165.0546

147 (18), 119 (46)

C9H9O3

3-(4-hydroxyphenyl) propionic acid

PC 10394

9

16.75

↑ FW > ↑ BHI

250.1065

206 (44), 180 (70), 163 (87)

C13H17NO4

ethyl-N-acetyl tyrosine

CS 12729

H

16.82

↓ FW = ↓ BHI

273.0862

229 (44)

C14H13N2O4

hexahydrophenazine-1,6-dicarboxylic acid

ChEBI 132261

10

19.30

↑ FW > ↑ BHI

186.1126

142 (44),130 (56), 88 (98), 86 (100)

C9H16NO3

hexanoyl alanine

NA

11

19.62

↑ FW > ↑ BHI

264.1221

220 (44), 180 (84),163 (101) 158 (106),107 (157)

C14H18NO4

pentanoyl tyrosine

CS 5142226

12

20.12

↑ FW > ↑ BHI

145.0861

127 (18), 99 (46), 97 (48) 83 (62)

C7H13O3

hydroxy heptanoic acid

PC 275049

J

20.65

↓ FW = ↓ BHI

598.2504

390 (208), 372 (226)

C29H36O9N5

UK

 

13

22.11

↑ FW > ↑ BHI

200.1277

182 (18), 172 (28), 156 (44), 130 (70), 114 (86), 86 (114)

C10H18NO3

capryloyl glycine (2-octanamidoacetic acid)

CS 76040

K

23.15

↑FW = ↑ BHI

385.1411

259 (126)

C15H23N5SO5

UK

NA

L

24.40

↑FW = ↑ BHI

278.1374

234 (44), 260 (18), 180 (98) 163 (115)

C15H20NO4

hexanoyl tyrosine

CS 32674367

14

25.63

↑ FW > ↑ BHI

273.1221

225 (18), 243 (30), 229 (44)

None

UK

NA

15

26.67

↑FW = ↑ BHI

246.1151

228 (18), 202 (44), 198 (48), 154 (92), 148 (98)

C11H20NO3S

hexanoyl methionine

CS 80768

M

26.69

↑FW = ↑ BHI

214.1434

196 (18), 170 (44),116 (98)

C11H20NO3

hexanoyl valine

CS 24223294

N

26.91

↓ FW = ↓ BHI

740.4290

683 (57), 587 (152), 439 (301), 414 (326)

C46H60O8

UK

NA

16

27.47

↑FW = ↑ BHI

248.1273

204 (44),164 (84),147 (101) 112 (136)

C14H18NO3

pentanoyl phenylalanine

CS 14753835

17

27.71

↑FW = ↑ BHI

287.1377

243 (44),203 (84),158 (129)

C16H19N2O3

pentanoyl tryptophan

CS 16818921

O

P

29.43

29.76

↑FW = ↑ BHI

228.1588

210 (18),184 (44), 130 (98)

C12H22NO3

hexanoyl leucine/isoleucine

CS 20041531

Q

30.40

↑FW = ↑ BHI

301.1533

283 (18),257 (44) 203 (98) 172 (129)

C17H21N2O3

hexanoyl tryptophan

CS 53673714

R

30.62

↑FW = ↑ BHI

262.1430

218 (44), 164 (98) 147 (115)

C15H20NO3

hexanoyl phenylalanine

CS 3440214

  1. Databases - PB = PubChem (https://pubchem.ncbi.nlm.nih.gov/); CS = Chem Spider (http://www.chemspider.com/)., ChEBI (http://www.ebi.ac.uk/chebi/) Peaks A – R are featured in Fig. 3.
  2. **Identified in faecal water95
  3. apeak designation; bretention time; carrows denote whether the compound increases or decreases during the growth period; <, > and + denote if the increase or decrease was more apparent in the + FW or BHI alone incubations; dMS2 fragments in bold are the more intense, figures in brackets are neutral loss. All MS2 fragments apart from bold or underlined are minor fragments; epredicted formulae based on m/z [M-H] values, UK = unknown.
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