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Table 1 List of ion signals detected by direct IR-LDI-oTOF mass spectrometry in leaf samples of Nicotiana tabacum in (A) positive and (B) negative ion mode.*

From: Rapid metabolic profiling of Nicotiana tabacum defence responses against Phytophthora nicotianae using direct infrared laser desorption ionization mass spectrometry and principal component analysis

A: Positive ion mode

#

Obs. Mass ( m/z )

Chemical Formula

Theor. Mass ( m/z )

Δm (ppm)

Tentative Assignment*

a1

104.107

[C5H14NO]+

104.107

0.0

choline

a2

122.095

[C8H11N + H]+

122.097

16.4

phenethylamine

a3

132.112

[C5H13N3O + H]+

132.113

7.6

N-carbamoylputrescine

a4

138.091

[C8H11NO + H]+

138.092

7.2

tyramine

a5

146.167

[C7H19N3 + H]+

146.165

13.7

spermidine

a6

163.122

[C10H14N2 + H]+

163.123

6.1

nicotine or anabasine

a7

192.172

[C13H21N + H]+

192.175

15.6

 

a8

219.027

[C6H12O6 + K]+

219.027

0.0

hexose

a9

242.126

[C9H15N5O3 + H]+

242.125

4.1

tetrahydrobiopterin

a10

251.221

[C14H26N4 + H]+

251.223

8.0

 

a11

266.185

[C17H25N + H]+

266.186

3.8

 

a12

269.170

[C17H20N2O + H]+

269.165

15.8

 

a13

281.140

[C15H20O5 + H]+

281.138

6.0

phaseic acid

a14

311.221

[C18H30O4 + H]+

311.221

0.0

hydroperoxyoctadecatrienoic acid

a15

318.153

[C14H23NO7 + H]+

318.155

6.3

glycosylated-retronecin or [tyramine + hexose]1

a16

325.236

[C19H32O4 + H]+

325.237

3.1

methyl-hydroperoxyoctadecatrienoate

a17

343.186

[C19H28O4 + Na]+

343.189

8.7

 

a18

355.153

[C19H24O5 + Na]+

355.152

2.8

gibberellin 20

a19

361.211

[C19H33ClO4 + H]+

361.215

10.0

methyl-chloro-hydroperoxyoctadecatrienoate

a20

381.079

[C12H22O11 + K]+

381.080

2.6

dihexose

a21

399.085

[C12H24O12 + K]+

399.091

15.0

[hexose + hexose]1

a22

431.222

[C23H30N2O6 + H]+

431.218

9.3

 

B: Negative ion mode

#

Obs. Mass ( m/z )

Chemical Formula

Theor. Mass ( m/z )

Δm (ppm)

Tentative Assignment*

b1

103.004

[C3H4O4 - H]-

103.004

0.1

malonic acid

b2

105.019

[C3H6O4 - H]-

105.019

2.2

glyceric acid

b3

127.016

[C4H4N2O3 - H]-

127.014

15.7

 

b4

133.014

[C4H6O5 - H]-

133.014

1.3

malic acid

b5

135.029

[C4H8O5 - H]-

135.029

1.9

threonate

b6

146.046

[C5H9NO4 - H]-

146.045

3.0

 

b7

173.008

[C6H6O6 - H]-

173.009

3.6

dehydroascorbic acid

b8

174.019

[C6H7O6 - H]-

174.017

11.5

mono-dehydroascorbic acid

b9

179.055

[C6H12O6 - H]-

179.055

1.6

hexose

b10

191.053

[C7H12O6 - H]-

191.056

16.6

quinic acid

b11

197.062

[C13H10O2 - H]-

197.060

10.3

 

b12

215.031

[C6H12O6 + Cl]-

215.032

4.8

hexose

b13

225.057

[C10H10O6 - H]-

225.061

17.8

chorismic acid

b14

226.995

[C6H8O7 + Cl]-

226.996

1.8

citric acid

b15

239.073

[C15H12O3 - H]-

239.071

8.4

 

b16

255.233

[C16H32O2 - H]-

255.232

3.0

palmitic acid

b17

267.071

[C9H16O9 - H]-

267.071

0.3

 

b18

269.082

[C16H1404 - H]-

269.081

3.7

 

b19

277.215

[C18H30O2 - H]-

277.217

6.7

γ-linolenic acid

b20

279.034

[C13H12O5S - H]-

279.033

1.8

 

b21

279.231

[C18H32O2 - H]-

279.232

2.1

α-linolenic acid

b22

285.080

[C16H14O5 - H]-

285.076

14.8

 

b23

297.045

[C16H10O6 - H]-

297.047

4.4

 

b24

309.044

[C17H10O6 - H]-

309.040

12.2

 

b25

310.147

[C19H21NO3 - H]-

310.144

8.4

 

b26

313.075

[C17H14O6 - H]-

313.075

1.3

 

b27

315.090

[C17H16O6 - H]-

315.090

0.9

 

b28

325.044

[C9H15N2O9P - H]-

325.043

2.6

 

b29

327.054

[C17H12O7 - H]-

327.051

8.7

 

b30

353.088

[C16H18O9 - H]-

353.087

0.7

chlorogenic acid

b31

359.118

[C12H24O12 - H]-

359.119

2.8

[hexose + hexose]1

b32

371.111

[C20H20O7 - H]-

371.113

5.8

 

b33

377.083

[C12H22O11 + Cl]-

377.084

3.9

dihexose

b34

395.095

[C12H24O12 + Cl]-

395.095

0.8

[hexose + hexose]1

b35

447.132

[C22H24O8 - H]-

447.129

8.4

 

b36

457.278

[C29H42O2 + Cl]-

457.286

17.3

 

b37

477.145

[C16H30O16 - H]-

477.145

0.5

 
  1. *Assignment of chemical composition is based on precise mass measurements, comparison of isotopic patterns, and comparison with databases and literature addressing Nicotiana tabacum metabolites; only signals consistently exhibiting an s/n of 10 or better are listed. 1Possible gas phase adducts.