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. 2015 Jun 25;36(18):2269–2285. doi: 10.1002/elps.201500011

Table 1.

Peak Assignments for 1H NMR Spectrum from the aqueous and lipid fraction of human BM

# Compound name 1D /2D Group Assignment 1H (δ) 13C (δ) Multiplicity Metabolite class
1 2‐Oxoglutarate 2D 2.42, 2.99 33.4, 38.6 (t) Citrate cycle
2 2'‐Fucosyllactose 2D

  • Fuc(α1‐2)

  • Gal(β1‐4)

  • CH‐1

  • CH‐5

  • CH3‐6

  • CH‐1

  • 5.32

  • 4.23

  • 1.24

  • 4.53

  • 102.3

  • 69.9

  • 18.1

  • 103

 HMO
3 3'‐Fucosyllactose 2D

  • Fuc(α1‐3)αGlc

  • Fuc(α1‐3)βGlc

  • CH‐1

  • CH3‐6

  • CH‐1

  • 5.39

  • 1.19

  • 5.44

  • 101.3

  • 18.2

  • 101.1

 HMO
4 3’‐Sialyllactose 2D Neu5Ac(α2‐3)

  • CH‐5

  • CH‐3

  • CH‐3

  • 3.85

  • 2.75

  • 1.78

  • 54.5

  • 42.7

  • 42.6

 HMO
5 6’‐Sialyllactose 2D Neu5Ac(α2‐6)

  • CH‐3

  • CH‐3’

  • 2.73

  • 1.73

  • 42.9

  • 42.9

 HMO
6 Lacto‐N‐neoDiFucohexaose 2D Fuc(α1‐3)GlcNAc

  • CH‐1

  • CH‐5

  • 5.19

  • 4.3

  • 102.3

  • 69.5

 HMO
7

  • Lacto‐N‐neofucopentaose/Lacto‐N‐neotetraose/Para‐Lacto‐N‐neohexaose/Lacto‐N‐neooctaose/Lacto‐N‐neofucopentaose/Galacto‐N‐neoPentaose

 2D Gal(β1‐4)GlcNAc

  • CH‐1

  • CH‐4

  • 4.43

  • 4.15

  • 104.6

  • 71.34

 HMO
8 Lactodifucotetraose 2D

  • Fuc(α1‐2)

  • Fuc(α1‐3)αGlc

  • Fuc(α1‐3)βGlc

  • CH‐1

  • CH‐1

  • CH3‐6

  • CH‐1

  • 5.29

  • 5.4

  • 1.19

  • 5.46

  • 102.3

  • 101.5

  • 18.34

  • 101.21

 HMO
9 Lacto‐N‐difucohesaose I

  • Fuc(α1‐2)

  • GlcNAc(β1‐6)

  • CH‐1

  • CH‐5

  • CH‐1

  • 5.16

  • 4.35

  • 4.62

  • 102.3

  • 69.1

  • 106.17

 HMO
10 Lacto‐N‐difucohesaose II

  • Fuc(α1‐4)

  • Fuc(α1‐3)αGlc

  • Fuc(α1‐3)βGlc

  • Gal(β1‐4)

  • CH‐1

  • CH3‐6

  • CH‐1

  • CH‐1

  • CH3‐6

  • CH‐1

  • 5.03

  • 1.18

  • 5.38

  • 5.43

  • 1.14

  • 4.52

  • 100.6

  • 18.34

  • 101.71

  • 101.5

  • 18.34

  • 105.7

 HMO
11 Lacto‐N‐fucopentaose II Fuc(α1‐4)

  • CH‐1

  • CH3‐6

  • 5.03

  • 1.18

  • 100.81

  • 18.34

 HMO
12 Lacto‐N‐fucopentaose III

  • Fuc(α1‐3)GlcNAc

  • Fuc(α1‐3)GlcNAc

  • CH3‐6

  • CH‐1

  • CH3‐6

  • 1.19

  • 5.13

  • 1.19

  • 18.34

  • 101.51

  • 18.34

 HMO
13 LNFP V

  • Fuc(α1‐3)αGlc

  • CH‐1

  • CH3‐6

  • 5.39

  • 1.19

  • 101.51

  • 18.34

 HMO

  • Fuc(α1‐3)βGlc

  • CH‐1

  • CH3‐6

  • 5.44

  • 1.19

  • 101.22

  • 18.34
14 Lacto‐N‐neotetraose CH‐1 4.35 104.6 HMO
15 Lacto‐N‐tetraose

  • CH‐1

  • CH‐2

  • 4.35

  • 3.51

  • 104.6

  • 71.5

 HMO
16 Acetate 1D 1.92 (s) Organic acid
17 Acetone 1D 2.22 (s) Ketone
18 Alanine 1D, 2D 1.48 19.0 (d) Amino Acid
19 Aspartate 1D, 2D 2.71, 2.8 39.3, 39.4 (dd), (dd) Amino Acid
20 Butyrate 1D 0.89, 1.55 (t), (m) Short chain fatty acids
21 Caprate 1D, 2D 1.27 (m) Short chain fatty acids
22 Caprylate 1D 1.27 (m) Short chain fatty acids
23 Carnitine 1D, no 2D 3.25 (s) Amino acid derivative
24 Choline 1D, 2D 3.18 58.4 (s) Cholines
25 Citrate 1D, 2D 2.53, 2.66 48.7, 48.7 (dd) Citrate cycle
26 Creatine 1D 3.04 (s) Organic Acid
27 Creatine phosphate 1D (s) Organic Acid
28 Creatinine 1D 3.048 (s) Organic Acid
29 Ethanolamine 1D, 2D 3.14 44.18 (t) Other
30 Formate 1D 8.46 (s) Organic acid
31 Fucose 1D, 2D 1.18, 1.23, 3.42, 4.15, 4.53, 5.2 (d), (d), (m), (m), (d), (d) Monosaccharide
32 Galactose 2D 5.28 95 (d) Monosaccharide
33 Glucose 1D, 2D CH‐1 4.65 98.82 (d) Monosaccharide
34 Glutamate 1D 2.13, 2.35 (m), (m) Amino Acid
35 Glutamine 1D 2.13, 2.44 (m), (m) Amino Acid
36 Lactate 1D, 2D 1.33 22.9 (d) Organic acid
37 Lactose 1D, 2D 3.3, 3.54‐3.97, 4.46, 4.68, 5.24 (t), (multiple peaks), (d), (d), (d) Disaccharide
38 Isoleucine 1D 0.92 (t) Amino Acid
39 Leucine 1D 0.96, 1.7 (t), (m) Amino Acid
40 Lysine 2D 3.01 42.1 (t) Amino Acid
41 Methanol 1D, 2D 3.37 51.4 (s) Other
42 Methionine 2D 2.1 17.0 (m) Amino Acid
43 N‐Acetylneuraminic acid 1D 2.06 (s) Monosaccharide
44 N‐Acetylglucosamine 1D 2.04, 5.2 (s), (d) Monosaccharide
45 O‐Acetylcarnitine 1D (s) Amino acid derivative
46 O‐Phosphocholine 1D 3.2 (s) Cholines
47 sn‐Glycero‐3‐phosphocholine 1D, 2D 3.22 56.7 (s) Cholines
48 Succinate 1D, 2D 2.4 3.68 (s) Citrate cycle
49 Taurine 2D 3.41 38.3 (t) Amino acid derivative
50 Tyrosine 2D 6.83, 7.13 118.3, 133.2 (m), (m) Amino Acid
51 Urea 1D 5.78 Other
52 Valine 1D 0.99, 1.02 (dd) Amino Acid