Table 1. RA Biomarker Information.
| no | name | molecular formula | measured value | theoretical value | ppm | parent ion |
|---|---|---|---|---|---|---|
| 1 | TG (12:0/15:0/22:0) | C52H100O6 | 821.7552 | 821.7598 | –5.6 | M + H |
| 2 | LysoPC (20:1/0:0) | C28H56NO7P | 572.365 | 572.3692 | –7.34 | M + Na |
| 3 | LysoSM (d18:0) | C23H51N2O5P | 505.3174 | 505.3173 | 0.2 | M + K |
| 4 | PC (18:1e/2:0) | C28H56NO7P | 550.3887 | 550.3873 | 2.54 | M + H |
| 5 | LysoPE (0:0/20:3) | C25H46NO7P | 504.3141 | 504.309 | 10.1 | M + H |
| 6 | LysoPA (22:1/0:0) | C25H49O7P | 515.3182 | 515.3114 | 13.2 | M + Na |
| 7 | PC (14:1/18:4) | C40H70NO8P | 762.4469 | 762.4476 | –0.92 | M + K |
| 8 | LysoPE (20:5/0:0) | C25H42NO7P | 500.2838 | 500.2777 | 12.2 | M + H |
| 9 | LysoPC (17:0/0:0) | C25H52NO7P | 510.3641 | 510.356 | 15.8 | M + H |
| 10 | Tyrosyl-leucine | C15H22N2O4 | 295.1624 | 295.1658 | –11.5 | M + H |
| 11 | LysoPE (20:0/0:0) | C25H52NO7P | 532.3425 | 532.3379 | 8.64 | M + Na |
| 12 | lactosylceramide (d18:1/18:1) | C48H89NO13 | 888.6315 | 888.6412 | –10.9 | M + H |
| 13 | 5a-tetrahydrocorticosterone | C21H34O4 | 389.208 | 389.2094 | –3.6 | M + K |
| 14 | leukotriene F4 | C28H44N2O8S | 607.2416 | 607.2455 | –6.42 | M + K |
| 15 | LysoPE (20:1(11Z)/0:0) | C25H50NO7P | 530.3216 | 530.3223 | –1.32 | M + Na |
| 16 | tetracosatetraenoyl carnitine | C31H53NO4 | 542.3668 | 542.3612 | 10.3 | M + K |
| 17 | palmitoleoylethanolamide | C18H35NO2 | 336.2259 | 336.2305 | –13.7 | M + K |
| 18 | LysoPE (0:0/18:1) | C23H46NO7P | 480.3109 | 480.309 | 3.96 | M + H |
| 19 | S-lactoylglutathione | C13H21N3O8S | 402.0921 | 402.0947 | –6.47 | M + Na |
| 20 | LysoPC (20:0/0:0) | C28H58NO7P | 552.4038 | 552.4029 | 1.63 | M + H |
| 21 | LysoPA (20:4/0:0) | C23H39O7P | 497.2059 | 497.2070 | –2.21 | M + K |
| 22 | LysoPC (22:1/0:0) | C30H60NO7P | 578.4128 | 578.4186 | –10.1 | M + H |
| 23 | arachidonic acid | C20H32O2 | 343.2006 | 343.2039 | –9.62 | M + K |
| 24 | 3-hydroxypimelyl-CoA | C28H46N7O20P3S | 924.1615 | 924.1653 | –4.11 | M – H |
| 25 | LysoPE (0:0/22:0) | C27H56NO7P | 536.3751 | 536.3716 | 6.53 | M – H |
| 26 | PA(O-20:4/2:0) | C25H43O7P | 485.2737 | 485.2668 | 14.2 | M – H |
| 27 | tetracosatetraenoic acid-(24:4n-6) | C24H40O2 | 359.2927 | 359.2950 | –6.4 | M – H |
| 28 | hexacosanoyl carnitine | C33H65NO4 | 538.4867 | 538.4835 | 5.94 | M – H |
| 29 | glutamylarginine | C11H21N5O5 | 302.1476 | 302.1464 | 3.97 | M – H |
| 30 | LysoPC (20:5/0:0) | C28H48NO7P | 540.3191 | 540.309 | 15.6 | M – H |
| 31 | gamma-glutamylproline | C10H16N2O5 | 243.0986 | 243.0981 | 2.06 | M – H |
| 32 | TG (20:1/20:2n6) | C65H116O6 | 991.8505 | 991.8694 | –16.0 | M – H |
| 33 | PE (18:4/18:4) | C41H66NO8P | 730.4518 | 730.4448 | 9.58 | M – H |
| 34 | PGP (22:5/16:1) | C44H76O13P2 | 873.4777 | 873.4683 | 10.7 | M – H |
| 35 | LysoPC (20:3/0:0) | C28H52NO7P | 544.3403 | 544.3403 | 0 | M – H |
| 36 | LysoPC (20:3/0:0) | C28H52NO7P | 544.34 | 544.3403 | –0.55 | M – H |
| 37 | LysoPS (16:0/0:0) | C22H44NO9P | 496.263 | 496.2675 | –9.07 | M – H |
| 38 | TG (16:1/16:0/18:1) | C53H98O6 | 829.743 | 829.7285 | 17.4 | M – H |
| 39 | acetylursolic acid | C32H50O4 | 497.3554 | 497.3631 | –15.4 | M – H |
| 40 | LysoPC (20:2/0:0) | C28H54NO7P | 546.3497 | 546.356 | –11.5 | M – H |
| 41 | hydroxyprolyl-glutamine | C10H17N3O5 | 258.1103 | 258.1090 | 5.04 | M – H |
| 42 | LysoPE (0:0/20:3) | C25H46NO7P | 502.2894 | 502.2934 | –7.96 | M – H |
| 43 | LysoPE (20:3/0:0) | C25H46NO7P | 502.3025 | 502.2934 | 18.1 | M – H |
| 44 | isolithocholic acid | C24H40O3 | 375.2879 | 375.2899 | –5.33 | M – H |