| 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 |