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Table 1 Specific metabolites in culture supernatant of B. pseudomallei

From: Metabolomic profiling of Burkholderia pseudomallei using UHPLC-ESI-Q-TOF-MS reveals specific biomarkers including 4-methyl-5-thiazoleethanol and unique thiamine degradation pathway

 

m/z

Retention time (min)

Ionization mode

Ion

MS/MS Fragment masses

P valuea

VIP scoreb

Molecular formula

Putative identity

1

468.3039

4.01

Positive

[M + H]+

86.0983, 98.0997, 125.1071, 143.0960, 198.1260, 266.1878, 281.1615, 366.2501, 392.2288, 425.2962, 451.2754, 468.3016

<0.001

2.15

C19H41N5O8

No match

2

144.048

4.28

Positive

[M + H]+

70.9969, 80.0513, 85.0126, 112.0226, 113.0289, 126.0414

<0.001

1.98

C6H9NOS

4-methyl-5-thiazoleethanolc

3

433.2228

5.78

Positive

[M + H]+

72.0810, 116.0699, 142.0961, 158.0929, 175.1184, 360.1502, 415.2908

<0.001

1.94

C17H32N6O5S

No match

4

512.282

7.16

Positive

[M + H]+

110.0709, 195.0869, 261.0912, 283.0697, 294.1568, 512.2825

<0.001

1.74

C22H37N7O7

Ile His Lys Asp

5

542.2921

7.89

Positive

[M + H]+

70.0654, 86.0963, 90.9760, 183.1480, 274.1853, 283.0696, 421.2550

<0.001

2.12

C21H39N11O6

Pro Arg Arg Asn

6

580.2922

10.1

Positive

[M + H]+

72.081, 112.0866, 175.1187, 305.1612, 433.2229

<0.001

2.05

C21H41N9O8S

No match

7d

571.3469/547.3464

21.97

Positive/Negative

[M + Na]+/[M-H]−

193.0939, 264.1313, 329.2208, 355.2353, 373.2456, 509.3097, 527.3206,553.3355, 571.3465/ 110.0236, 240.1339, 253.1662, 279.2084, 297.1562, 459.3365, 503.3224, 547.3513

<0.001/<0.001

2.16/ 2.17

C29H48N4O6

No match

8

763.5541

22.28

Positive

[M + H]+

90.9760, 125.1068, 143.0912, 158.9620, 226.9500, 288.9223, 578.4567, 661.4984, 703.5211, 720.5478, 746.5287, 764.5065

<0.001

2.17

C38H70N10O6

No match

  1. a p value from ANOVA analysis
  2. bVIP score based on PLS-DA. VIP score >1 is considered to be statistically significant
  3. cConfirmed by MS/MS fragmentation pattern matching with commercially available authentic chemical standard
  4. dDetected in both positive and negative mode