Column | Ionization mode | MW | m/z | RT (min) | Putative annotation | CID (eV) | MS/MS fragmentation | Identification referencea |
---|---|---|---|---|---|---|---|---|
HILIC | ESI+ | 231.148 | 232.155 | 1.59 | Unknown metabolite, putative carnitine | 10 | 232.1531, 85.0290, 173.0782, 95.0856, 60.0803 | MS/MS |
HILIC | ESI+ | 136.064 | 137.071 | 2.22 | 1-methylnicotinamide | 20 | 94.0654, 137.0688, 65.0379, 77.0375 | MID274 |
RP | ESI+ | 189.043 | 190.050 | 3.23 | Kynurenic acid (KYNA) | 10 | 190.0496, 144.0443, 172.0426 | MID5683 |
HILIC | ESI− | 165.079 | 164.071 | 3.91 | Phenylalanine | 10 | 164.0713, 103.0565, 147.0448, 90.0116, 72.0086 | MID28 |
RP | ESI+ | 175.064 | 176.071 | 5.01 | Indoleacetic acid | 10 | 130.0656, 176.0780, 51.0227, 158.0587 | HMDB 00197 |
RP | ESI+ | 189.079 | 190.086 | 5.77 | 3-Indolepropionic acid (IPA) | 10 | 130.0655, 55.0184, 172.0754, 190.0862 | MID6602 |
HILIC | ESI+ | 220.143 | 221.150 | 7.30 | Unknown metabolite | 10 | 221.1465, 84.0806, 87.0429, 90.9738, 203.1374 | MS/MS |
RP | ESI+ | 467.303 | 468.310 | 9.76 | sn-1 LysoPC(14:0) | 40 | 184.0741, 86.0970, 125.0017, 60.0814, 104.1076; ESI(−) 10 eV: 227.1995, 452.2768, 512.3016 | MS/MS |
RP | ESI− | 563.323 | 562.316 | 9.85 | sn-1 LysoPC(18:3) | 10 | 502.2892, 277.2167, 562.3029; ESI(+) 20 eV: 184.0740, 104.1083 | MS/MS |
RP | ESI+ | 499.271 | 500.278 | 9.87 | sn-1 LysoPE(20:5) | 10 | 500.2786, 359.2548; ESI(−) 20 eV: 498.2860, 169.1368, 301.2172 | MS/MS |
RP | ESI+ | 481.319 | 482.326 | 10.03 | sn-1 LysoPC(15:0) | 20 | 184.0751, 104.1059, 482.3264; ESI(−) 10 eV: 241.2097, 466.2915 | MS/MS |
RP | ESI− | 477.287 | 476.280 | 10.12 | sn-1 LysoPE(18:2) | 20 | 279.2321, 196.0390, 140.0058, 78.9594, 476.2834; ESI(+) 10 eV: 478.2932, 337.2703 | MS/MS |
RP | ESI− | 479.302 | 478.295 | 10.29 | sn-1 LysoPE(18:1) | 10 | 281.2477, 478.2945, 196.0306; ESI(+) 10 eV: 480.3077, 44.0505, 62.0614, 339.2930, 462.3008 | MS/MS |
RP | ESI+ | 545.350 | 546.357 | 10.29 | sn-1 LysoPC(20:3) | 10 | 546.3626, 104.1084, 184.0740; ESI(−) 10 eV: 530.3529, 305.2466, 590.3485 | MS/MS |
RP | ESI+ | 509.350 | 510.357 | 10.42 | sn-1 LysoPC(17:0) | 20 | 184.0740, 104.1066, 510.3602; ESI(−) 10 eV: 494.3250, 269.2425, 554.3709 | MS/MS |
RP | ESI− | 481.319 | 480.313 | 10.65 | sn-1 LysoPE(18:0) | 10 | 283.2631, 480.3112, 196.0353; ESI(+) 10 eV: 341.3049, 482.3239, 44.0494, 464.3121 | MS/MS |
RP | ESI− | 304.241 | 303.235 | 10.70 | Arachidonic acid (C20:4) | 10 | 303.2354, 59.0219, 259.2326 | LipidMaps |
RP | ESI− | 643.406 | 642.398 | 10.72 | Unknown metabolite, putative GlcCer(d18:1/12:0) or GlcCer(d14:1/16:0) | 20 | 642.3955, 362.1501, 363.1579, 99.9224 | Hsu and Turk [25] |
RP | ESI+ | 282.257 | 283.264 | 10.94 | C18:1 | 10 | 283.2847, 43.0540, 71.0867, 149.1310, 57.0704, 101.0773 | LipidMaps |
RP | ESI− | 647.438 | 646.431 | 10.94 | Unknown metabolite, putative Cer(d18:1/24:1) | 40 | 99.9224, 364.1699, 281.2448, 365.1777, 83.9307, 320.1746, 646.4291 | Hsu and Turk [25] |
RP | ESI+ | 584.263 | 585.270 | 11.35 | Bilirubin | 10 | 299.1388, 585.2677 | MID81 |
RP | ESI− | 847.538 | 846.532 | 11.56 | PC(20:5/18:3) | 40 | 303.2314, 102.9687, 301.2127; ESI(+) 20 eV: 184.0735, 802.5399 | MS/MS |
RP | ESI− | 797.523 | 796.516 | 11.59 | Unknown PC | 10 | 736.4868, 796.5069; ESI(+) 20 eV: 184.0733, 752.5218 | MS/MS |
RP | ESI− | 799.538 | 798.531 | 11.81 | PC(20:4/14:0) | 20 | 738.5067, 303.2318, 227.1970, 798.5315; ESI(+) 10 eV: 754.5405, 184.0726 | MS/MS |
RP | ESI− | 825.555 | 824.547 | 11.83 | PC(18:3/18:2) | 20 | 764.5239, 824.5378, 277.2097, 279.2388, 45.0065; ESI(+) 20 eV: 184.0740, 780.5574, 86.0961 | MS/MS |
RP | ESI− | 801.553 | 800.547 | 12.04 | PC(18:2/16:1) | 20 | 740.5268, 279.2323, 253.2152, 800.5403; ESI(+) 10 eV: 756.5574, 184.0733 | MS/MS |
RP | ESI+ | 743.549 | 744.556 | 12.08 | PC(15:0/18:2) | 10 | 744.5577, 184.0743; ESI(−) 20 eV: 728.5133, 788.5291, 241.2161, 279.2331 | MS/MS |