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Table 2 Mycolic acid species identified in R. opacus PD630

From: Lipid metabolism of phenol-tolerant Rhodococcus opacus strains for lignin bioconversion

Measured m/z (Da)

[M−H]−

Theoretical mass (Da)

Deviation (mDa)

Composition

Rel. intensity (%)

Structure (meromycolate chain/α-branch)

Major structures

Other isomers

677.6450

677.6453

− 0.29

C44 H85 O4

0.6

  

679.6606

679.6610

− 0.39

C44 H87 O4

0.82

  

687.6656

687.6661

− 0.43

C46 H87 O3

1.34

32:2/14:0; 34:2/12:0

30:2/16:0

691.6606

691.6610

− 0.4

C45 H87 O4

0.7

  

693.6762

693.6766

− 0.41

C45 H89 O4

1.05

  

701.6813

701.6817

− 0.41

C47 H89 O3

2.22

31:2/16:0; 33:2/14:0

32:2/15:0

707.6917

707.6923

− 0.62

C46 H91 O4

0.72

  

713.6814

713.6817

− 0.31

C48 H89 O3

1.98

33:2/15:1; 34:3/14:0

 

715.6970

715.6974

− 0.38

C48 H91 O3

9.59

32:2/16:0; 34:2/14:0

33:0/15:0; 35:0/13:0

717.7124

717.7130

− 0.62

C48 H93 O3

0.96

  

719.6919

719.6923

− 0.36

C47 H91 O4

0.49

  

721.7074

721.7079

− 0.58

C47 H93 O4

1.02

  

727.6969

727.6974

− 0.44

C49 H91 O3

3.21

36:3/13:0; 35:3/14:0; 33:2/16:1; 34:3/15:0

34:2/15:1; 33:3/16:0; 35:2/14:1; 32:2/17:1

729.7127

729.7130

− 0.33

C49 H93 O3

10.71

36:2/13:0; 35:2/14:0; 33:2/16:0

32:2/17:0

735.7232

735.7236

− 0.42

C48 H95 O4

0.51

  

739.6970

739.6974

− 0.35

C50 H91 O3

0.44

34:3/16:1

36:3/14:1

741.7127

741.7130

− 0.35

C50 H93 O3

15.04

36:3/14:0

34:2/16:1; 34:3/16:0

743.7283

743.7287

− 0.42

C50 H95 O3

29.84

34:2/16:0

36:2/14:0; 35:2/15:0

749.7386

749.7392

− 0.62

C49 H97 O4

0.69

  

753.7126

753.7130

− 0.42

C51 H93 O3

0.86

  

755.7282

755.7287

− 0.45

C51 H95 O3

19.96

36:3/15:0; 37:3/14:0

35:3/16:0; 35:2/16:1; 34:2/17:1; 38:3/13:0

757.7438

757.7443

− 0.5

C51 H97 O3

24.26

36:2/15:0; 37:2/14:0

34:2/17:0; 38:2/13:0

763.7543

763.7549

− 0.56

C50 H99 O4

0.54

  

767.7283

767.7287

− 0.41

C52 H95 O3

4.3

36:3/16:1

38:3/14:1

769.7438

769.7443

− 0.48

C52 H97 O3

60.84

36:3/16:0; 38:3/14:0

37:3/15:0; 36:2/16:1

771.7228

771.7236

− 0.76

C51 H95 O4

0.52

  

771.7593

771.7600

− 0.7

C52 H99 O3

44.81

36:2/16:0

38:2/14:0; 37:2/15:0

773.7388

773.7392

− 0.39

C51 H97 O4

0.53

  

777.7700

777.7705

− 0.55

C51 H101 O4

0.48

  

781.7439

781.7443

− 0.44

C53 H97 O3

4.32

37:3/16:1

38:3/15:1; 36:3/17:1

783.7231

783.7236

− 0.44

C52 H95 O4

0.6

  

783.7594

783.7600

− 0.53

C53 H99 O3

52.26

37:3/16:0; 38:3/15:0

39:3/14:0; 36:3/17:0

785.7389

785.7392

− 0.37

C52 H97 O4

1.28

h36:3/16:1

 

785.7747

785.7756

− 0.88

C53 H101 O3

18.21

37:2/16:0

37:2/17:0; 38:2/15:0

787.7544

787.7549

− 0.47

C52 H99 O4

0.64

h36:3/16:0

 

795.7595

795.7600

− 0.43

C54 H99 O3

12.65

38:3/16:1

 

797.7392

797.7392

− 0.02

C53 H97 O4

0.78

  

797.7749

797.7756

− 0.7

C54 H101 O3

100

38:3/16:0

39:3/15:0; 40:3/14:0

799.7542

799.7549

− 0.67

C53 H99 O4

1.51

h37:3/16:0

h36:3/17:0; h38:3/15:0

801.7697

801.7705

− 0.88

C53 H101 O4

0.5

  

809.7751

809.7756

− 0.54

C55 H101 O3

5.99

38:3/17:1; 39:3/16:1

 

811.7543

811.7549

− 0.6

C54 H99 O4

1.77

  

811.7906

811.7913

− 0.63

C55 H103 O3

37.52

39:3/16:0

38:3/17:0; 40:3/15:0

813.7698

813.7705

− 0.69

C54 H101 O4

2.09

h38:3/16:0

 

823.7907

823.7913

− 0.6

C56 H103 O3

5.21

40:4/16:0; 40:3/16:1

39:3/17:1; 38:3/18:1

825.7699

825.7705

− 0.63

C55 H101 O4

1.03

  

825.8063

825.8069

− 0.6

C56 H105 O3

27.68

40:3/16:0

39:3/17:0

827.7857

827.7862

− 0.49

C55 H103 O4

0.96

  

837.8064

837.8069

− 0.54

C57 H105 O3

1.42

40:3/17:1; 41:3/16:1

 

839.7855

839.7862

− 0.71

C56 H103 O4

1

  

839.8219

839.8226

− 0.7

C57 H107 O3

3.51

40:3/17:0; 41:2/16:1

 

841.8010

841.8018

− 0.85

C56 H105 O4

0.51

  

853.8374

853.8382

− 0.81

C58 H109 O3

0.6

42:3/16:0; 41:3/17:0

40:3/18:0