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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