Skip to main content

Table 2 UPLC/HR-MS data for the components identified in CWP sample

From: Cheese-whey permeate improves the fitness of Escherichia coli cells during recombinant protein production

RT (min)

Average

m/z

Metabolite name

Adduct type

Reference

m/z

Error (ppm)

Formula

Ontology

INCHIKEY

1.07

89.0231

Lactate

[M−H]−

89.0229

3.0

C3H6O3

Alpha hydroxy acids and derivatives

JVTAAEKCZFNVCJ-REOHCLBHSA-N

1.12

117.0181

Succinate

[M−H]−

117.0182

− 0.7

C4H6O4

Dicarboxylic acids and derivatives

KDYFGRWQOYBRFD-UHFFFAOYSA-N

1.32

218.1384

Propionyl carnitine

[M+H]+

218.1387

− 1.5

C10H19NO4

Acyl carnitines

UFAHZIUFPNSHSL-UHFFFAOYNA-N

1.34

140.0338

6-Hydroxynicotinic acid

[M+H]+

140.0342

− 2.9

C6H5NO3

Pyridinecarboxylic acids

BLHCMGRVFXRYRN-UHFFFAOYSA-N

1.35

182.0452

4-Pyridoxic acid

[M−H]−

182.0451

0.8

C8H9NO4

Pyridinecarboxylic acids

HXACOUQIXZGNBF-UHFFFAOYSA-N

184.0600

[M+H]+

184.0604

− 2.2

1.53

283.0671

Xanthosin

[M−H]−

283.0680

− 3.3

C10H12N4O6

Purine nucleosides

UBORTCNDUKBEOP-UUOKFMHZSA-N

1.59

191.0186

Citric acid

[M−H]−

191.0191

− 2.5

C6H8O7

Tricarboxylic acids and derivatives

KRKNYBCHXYNGOX-UHFFFAOYSA-N

2.14

146.0597

2-Hydroxyquinoline

[M+H]+

146.0600

− 2.4

C9H7NO

Hydroquinolones

LISFMEBWQUVKPJ-UHFFFAOYSA-N

2.70

218.1025

Pantothenate (Vitamin B5)

[M−H]−

218.1034

− 4.0

C9H17NO5

Secondary alcohols

GHOKWGTUZJEAQD-ZETCQYMHSA-N

220.1179

[M+H]+

220.1180

− 0.3

2.85

232.1543

Butyryl carnitine

[M+H]+

232.1553

− 4.5

C11H21NO4

Acyl carnitines

LRCNOZRCYBNMEP-UHFFFAOYNA-N

3.26

162.0545

Indole-3-carboxylic acid

[M+H]+

162.0550

− 2.7

C9H7NO2

Indolecarboxylic acids and derivatives

KMAKOBLIOCQGJP-UHFFFAOYSA-N

160.0392

[M−H]−

160.0394

− 1.2

3.26

117.0549

2-Hydroxyvaleric acid

[M−H]−

117.0552

− 2.8

C5H10O3

Hydroxy fatty acids

JRHWHSJDIILJAT-UHFFFAOYSA-N

3.28

188.9857

2,5-Dihydroxybenzenesulfonate

[M−H]−

188.9863

− 3.4

C6H6O5S

Benzenesulfonic acids and derivatives

IKQCSJBQLWJEPU-UHFFFAOYSA-N

3.60

194.0446

4-Hydroxyhippuric acid

[M−H]−

194.0452

− 3.3

C9H9NO4

Hippuric acids

ZMHLUFWWWPBTIU-UHFFFAOYSA-N

3.63

203.0814

l-Tryptophan

[M−H]−

203.0819

− 2.4

C11H12N2O2

Indolyl carboxylic acids and derivatives

QIVBCDIJIAJPQS-VIFPVBQESA-N

3.73

181.0494

4-Hydroxyphenyllactic acid

[M−H]−

181.0498

− 2.0

C9H10O4

Phenylpropanoic acids

JVGVDSSUAVXRDY-UHFFFAOYSA-N

3.76

158.0812

N-Isovalerylglycine

[M−H]−

158.0810

1.5

C7H13NO3

N-acyl-alpha amino acids

ZRQXMKMBBMNNQC-UHFFFAOYSA-N

4.14

190.0488

Kynurenic acid

[M+H]+

190.0499

− 5.7

C10H7NO3

Quinoline carboxylic acids

HCZHHEIFKROPDY-UHFFFAOYSA-N

4.21

175.0599

2-Isopropylmalic acid

[M−H]−

175.0607

− 4.2

C7H12O5

Hydroxy fatty acids

BITYXLXUCSKTJS-UHFFFAOYSA-N

4.31

784.1497

FAD

[M−H]−

784.1500

− 0.4

C27H33N9O15P2

Flavin nucleotides

VWWQXMAJTJZDQX-UYBVJOGSSA-N

4.53

212.0014

3-Indoxylsulfate

[M−H]−

212.0018

− 1.7

C8H7NO4S

Arylsulfates

BXFFHSIDQOFMLE-UHFFFAOYSA-N

4.71

178.0503

Hippurate

[M−H]−

178.0510

− 3.9

C9H9NO3

Hippuric acids

QIAFMBKCNZACKA-UHFFFAOYSA-N

4.73

160.0393

2,8-Quinolinediol

[M−H]−

160.0395

− 1.2

C9H7NO2

Quinolones and derivatives

ZXZKYYHTWHJHFT-UHFFFAOYSA-N

162.0545

[M+H]+

162.0550

− 2.9

5.10

153.0183

2,3-Dihydroxybenzoate

[M−H]−

153.0182

1.0

C7H6O4

Salicylic acids

GLDQAMYCGOIJDV-UHFFFAOYSA-N

5.25

131.0704

2-Hydroxyisocaproic acid

[M−H]−

131.0709

− 3.7

C6H12O3

Hydroxy fatty acids

LVRFTAZAXQPQHI-UHFFFAOYSA-N

5.27

377.1453

Riboflavin

[M+H]+

377.1456

− 0.7

C17H20N4O6

Flavins

AUNGANRZJHBGPY-SCRDCRAPSA-N

375.1303

[M−H]−

375.1310

− 1.9

5.34

192.0658

Phenylacetylglycine

[M−H]−

192.0660

− 1.2

C10H11NO3

N-acyl-alpha amino acids

UTYVDVLMYQPLQB-UHFFFAOYSA-N

5.93

194.0449

alpha-Hydroxyhippuric acid

[M−H]−

194.0458

− 4.6

C9H9NO4

Hippuric acids

GCWCVCCEIQXUQU-UHFFFAOYSA-N

5.93

150.0550

N-Methylanthranilic acid

[M−H]−

150.0552

− 1.3

C8H9NO2

Aminobenzoic acids

WVMBPWMAQDVZCM-UHFFFAOYSA-N

6.06

147.0442

3-Isochromanone

[M−H]−

147.0443

− 0.9

C9H8O2

2-benzopyrans

ILHLUZUMRJQEAH-UHFFFAOYSA-N

6.06

165.0549

3-phenyllactic acid

[M−H]−

165.0557

− 4.7

C9H10O3

Phenylpropanoic acids

VOXXWSYKYCBWHO-UHFFFAOYSA-N

6.54

204.0662

Indolelactic acid

[M−H]−

204.0657

2.6

C11H11NO3

Indolyl carboxylic acids and derivatives

XGILAAMKEQUXLS-UHFFFAOYSA-N

7.06

204.0662

N-Cinnamoylglycine

[M−H]−

204.0658

2.1

C11H11NO3

N-acyl-alpha amino acids

YAADMLWHGMUGQL-VOTSOKGWSA-N

7.27

243.0869

7,8-dimethylalloxazine (lumichrome)

[M+H]+

243.0877

− 3.2

C12H10N4O2

Flavin derivative

ZJTJUVIJVLLGSP-UHFFFAOYSA-N

10.94

464.3009

Glycholate

[M−H]−

464.3010

− 0.1

C26H43NO6

Glycinated bile acids and derivatives

RFDAIACWWDREDC-RGWSMLPJSA-N