Table 1 Identification and quantification of SPLs in A549/A549T cells by using UHPLC-Q-TOF and UHPLC-QQQ MS
Class | Name | [M + H]+ m/z | tR (min) | Molecular Formula | Measured Mass | Calculated Mass | Error (ppm) | MS/MS Fragments (m/z) | MRM transitions | |
|---|---|---|---|---|---|---|---|---|---|---|
SM | d18:1/26:0 [B1] | 843.7314 | 18.483 | C49 H99 N2 O6 P | 842.7240 | 842.7241 | −0.12 | 264.2674, 184.0730 | 843.7 | 184.1 |
d18:1/26:1 | 841.7096 | 17.136 | C49 H97 N2 O6 P | 840.7026 | 840.7084 | −6.90 | 264.2682, 184.0739 | 841.7 | 184.1 | |
d18:1/25:0 [B2] | 829.7154 | 17.702 | C48 H97 N2 O6 P | 828.7080 | 828.7084 | −0.48 | 264.2683, 184.0732 | 829.7 | 184.1 | |
d18:1/25:1 [B3] | 827.6993 | 16.288 | C48 H95 N2 O6 P | 826.6915 | 826.6928 | −1.57 | 264.2698, 184.0722 | 827.7 | 184.1 | |
d18:1/24:0 [B4] | 815.6992 | 17.020 | C47 H95 N2 O6 P | 814.6925 | 814.6928 | −0.37 | 264.2697, 184.0732 | 815.7 | 184.1 | |
d18:1/24:1 [B5] | 813.6841 | 15.507 | C47 H93 N2 O6 P | 812.6769 | 812.6771 | −0.25 | 264.2685, 184.0739 | 813.7 | 184.1 | |
d18:1/24:2 | 811.6680 | 14.958 | C47 H91 N2 O6 P | 810.6607 | 810.6615 | −0.99 | 264.2688, 184.0732 | 811.7 | 184.1 | |
d18:1/24:3 [B6] | 809.6526 | 14.243 | C47 H89 N2 O6 P | 808.6459 | 808.6458 | 0.12 | 264.2627, 184.0725 | 809.7 | 184.1 | |
d18:1/23:0 [B7] | 801.6839 | 16.371 | C46 H93 N2 O6 P | 800.6769 | 800.6771 | −0.25 | 264.2645, 184.0727 | 801.7 | 184.1 | |
d18:1/23:1 [B8] | 799.6683 | 15.241 | C46 H91 N2 O6 P | 798.6608 | 798.6615 | −0.88 | 264.2654, 184.0721 | 799.7 | 184.1 | |
d18:1/23:2 | 797.6520 | 14.326 | C46 H89 N2 O6 P | 796.6443 | 796.6458 | −1.88 | 264.2398, 184.0727 | 797.7 | 184.1 | |
d18:1/22:0 [B9] | 787.6679 | 15.723 | C45 H91 N2 O6 P | 786.6608 | 786.6615 | −0.89 | 264.2665, 184.0730 | 787.7 | 184.1 | |
d18:1/22:1 [B10] | 785.6524 | 14.642 | C45 H89 N2 O6 P | 784.6452 | 784.6458 | −0.76 | 264.2606, 184.0730 | 785.7 | 184.1 | |
d18:1/22:2 | 783.6362 | 13.728 | C45 H87 N2 O6 P | 782.6291 | 782.6302 | −1.41 | 264.2636, 184.0727 | 783.6 | 184.1 | |
d18:1/21:0 | 773.6528 | 15.108 | C44 H89 N2 O6 P | 772.6455 | 772.6458 | −0.39 | 264.2651, 184.0721 | 773.7 | 184.1 | |
d18:1/21:1 [B11] | 771.6361 | 14.010 | C44 H87 N2 O6 P | 770.6286 | 770.6302 | −2.08 | 264.2624, 184.0732 | 771.6 | 184.1 | |
d18:1/20:0 | 759.6368 | 14.459 | C43 H87 N2 O6 P | 758.6295 | 758.6302 | −0.92 | 264.2658, 184.0730 | 759.6 | 184.1 | |
d18:1/20:1 [B12] | 757.6201 | 13.428 | C43 H85 N2 O6 P | 756.6128 | 756.6145 | −2.25 | 264.2653, 184.0735 | 757.6 | 184.1 | |
d18:1/19:0 | 745.6207 | 13.811 | C42 H85 N2 O6 P | 744.6134 | 744.6145 | −1.48 | 264.2677, 184.0725 | 745.6 | 184.1 | |
d18:1/18:0 | 731.6054 | 13.195 | C41 H83 N2 O6 P | 730.5982 | 730.5989 | −0.96 | 264.2665, 184.0727 | 731.6 | 184.1 | |
d18:1/18:1 [B13] | 729.5869 | 12.081 | C41 H81 N2 O6 P | 728.5786 | 728.5832 | −8.23 | 264.2659, 184.0732 | 729.6 | 184.1 | |
d18:1/17:0 | 717.5896 | 12.613 | C40 H81 N2 O6 P | 716.5824 | 716.5832 | −1.12 | 264.2677, 184.0726 | 717.6 | 184.1 | |
d18:1/16:0 | 703.5737 | 12.081 | C39 H79 N2 O6 P | 702.5666 | 702.5676 | −1.42 | 264.2680, 184.0748 | 703.6 | 184.1 | |
d18:1/16:1 [B14] | 701.5583 | 11.366 | C39 H77 N2 O6 P | 700.5511 | 700.5519 | −1.14 | 264.2685, 184.0730 | 701.6 | 184.1 | |
d18:1/15:0 | 689.5585 | 11.616 | C38 H77 N2 O6 P | 688.5512 | 688.5519 | −1.02 | 264.2627, 184.0726 | 689.6 | 184.1 | |
d18:1/15:1 [B15] | 687.5420 | 10.752 | C38 H75 N2 O6 P | 686.5352 | 686.5363 | −1.60 | 264.2629, 184.0720 | 687.5 | 184.1 | |
d18:1/14:0 | 675.5427 | 11.117 | C37 H75 N2 O6 P | 674.5355 | 674.5363 | −1.19 | 264.2686, 184.0734 | 675.5 | 184.1 | |
d18:2/25:0 [b3] | 827.6988 | 16.504 | C48 H95 N2 O6 P | 826.6896 | 826.6928 | −3.87 | 262.2524, 184.0729 | |||
d18:2/24:0 [b5] | 813.6763 | 15.873 | C47 H93 N2 O6 P | 812.6693 | 812.6771 | −9.60 | 262.2542, 184.0726 | |||
d18:2/24:2 [b6] | 809.6503 | 15.723 | C47 H89 N2 O6 P | 808.6457 | 808.6458 | −0.12 | 262.2554, 184.0731 | |||
d18:2/24:3 | 807.6343 | 14.659 | C47 H87 N2 O6 P | 806.6272 | 806.6302 | −3.71 | 184.0725 | |||
d18:2/23:0 [b8] | 799.6684 | 15.474 | C46 H91 N2 O6 P | 798.6606 | 798.6615 | −1.13 | 184.0732 | 799.7 | 184.1 | |
d18:2/22:0 [b10] | 785.6523 | 14.808 | C45 H89 N2 O6 P | 784.6451 | 784.6458 | −0.89 | 262.2440, 184.0732 | 785.7 | 184.1 | |
d18:2/21:0 [b11] | 771.6357 | 14.193 | C44 H87 N2 O6 P | 770.6272 | 770.6302 | −3.89 | 184.0722 | |||
d18:2/20:0 [b12] | 757.6200 | 13.545 | C43 H85 N2 O6 P | 756.6128 | 756.6145 | −2.25 | 262.2451, 184.0725 | 757.6 | 184.1 | |
d18:2/18:0 [b13] | 729.5896 | 12.347 | C41 H81 N2 O6 P | 728.5822 | 728.5832 | −1.37 | 262.2554, 184.0728 | |||
d18:2/16:0 [b14] | 701.5582 | 11.382 | C39 H77 N2 O6 P | 700.5510 | 700.5519 | −1.28 | 262.2504, 184.0728 | |||
d18:2/15:0 [b15] | 687.5433 | 10.951 | C38 H75 N2 O6 P | 686.5355 | 686.5363 | −1.16 | 262.2503, 184.0716 | |||
d18:1/12:0 [IS-1] | 647.5116 | 10.402 | C35 H71 N2 O6 P | 646.5042 | 646.5050 | −1.24 | 264.2699, 184.0732 | 647.5 | 184.1 | |
DHSM | d18:0/26:0 | 845.7455 | 19.182 | C49 H101 N2 O6 P | 844.7382 | 844.7397 | −1.78 | 266.2711, 184.0730 | ||
d18:0/26:1 [b1] | 843.7271 | 17.702 | C49 H99 N2 O6 P | 842.7202 | 842.7241 | −4.63 | 266.2787, 184.0727 | |||
d18:0/25:0 | 831.7297 | 18.317 | C48 H99 N2 O6 P | 830.7224 | 830.7241 | −2.05 | 184.0731 | |||
d18:0/25:1 [b2] | 829.7149 | 17.469 | C48 H97 N2 O6 P | 828.7071 | 828.7084 | −1.57 | 266.2729, 184.0729 | |||
d18:0/24:0 | 817.7151 | 17.585 | C47 H97 N2 O6 P | 816.7081 | 816.7084 | −0.37 | 266.2696, 184.0732 | 817.7 | 184.1 | |
d18:0/24:1 [b4] | 815.6992 | 16.405 | C47 H95 N2 O6 P | 814.6931 | 814.6928 | 0.37 | 266.2767, 184.0732 | |||
d18:0/23:0 | 803.6995 | 16.937 | C46 H95 N2 O6 P | 802.6921 | 802.6928 | −0.87 | 184.0725 | 803.7 | 184.1 | |
d18:0/23:1 [b7] | 801.6842 | 15.756 | C46 H93 N2 O6 P | 800.6767 | 800.6771 | −0.50 | 184.0728 | 801.7 | 184.1 | |
d18:0/22:0 | 789.6838 | 16.272 | C45 H93 N2 O6 P | 788.6771 | 788.6771 | 0.00 | 184.0129 | 789.7 | 184.1 | |
d18:0/22:1 [b9] | 787.6684 | 15.141 | C45 H91 N2 O6 P | 786.6612 | 786.6615 | −0.38 | 184.0731 | |||
d18:0/21:0 | 775.6672 | 15.640 | C44 H91 N2 O6 P | 774.6598 | 774.6615 | −2.19 | 184.0728 | |||
d18:0/20:0 | 761.6528 | 14.958 | C43 H89 N2 O6 P | 760.6452 | 760.6458 | −0.79 | 184.0728 | 761.7 | 184.1 | |
d18:0/19:0 | 747.6355 | 14.326 | C42 H87 N2 O6 P | 746.6312 | 746.6302 | 1.34 | 184.0728 | 747.6 | 184.1 | |
d18:0/18:0 | 733.6210 | 13.694 | C41 H85 N2 O6 P | 732.6140 | 732.6145 | −0.68 | 184.0730 | 733.6 | 184.1 | |
d18:0/17:0 | 719.6056 | 13.096 | C40 H83 N2 O6 P | 718.5982 | 718.5989 | −0.97 | 266.2542, 184.0730 | 719.6 | 184.1 | |
d18:0/16:0 | 705.5896 | 12.514 | C39 H81 N2 O6 P | 704.5823 | 704.5832 | −1.28 | 184.0739 | 705.6 | 184.1 | |
d18:0/15:0 | 691.5737 | 11.982 | C38 H79 N2 O6 P | 690.5666 | 690.5676 | −1.45 | 184.0729 | 691.6 | 184.1 | |
d18:0/14:0 | 677.5586 | 11.466 | C37 H77 N2 O6 P | 676.5512 | 676.5519 | −1.03 | 266.2797, 184.0729 | 677.6 | 184.1 | |
Cer | d18:1/26:0 | 678.6745 | 20.495 | C44 H87 N O3 | 677.6679 | 677.6686 | −1.03 | 264.2681 | ||
d18:1/25:0 | 664.6584 | 19.481 | C43 H85 N O3 | 663.6526 | 663.6529 | −0.45 | 264.2654 | |||
d18:1/24:0 [B16] | 650.6436 | 18.566 | C42 H83 N O3 | 649.6365 | 649.6373 | −1.23 | 264.2652 | 650.6 | 264.3 | |
d18:1/24:1 [B17] | 648.6280 | 17.219 | C42 H81 N O3 | 647.6208 | 647.6216 | −1.24 | 264.2681 | 648.6 | 264.3 | |
d18:1/23:0 | 636.6272 | 17.070 | C41 H81 N O3 | 635.6251 | 635.6216 | 5.51 | 264.2681 | 636.6 | 264.3 | |
d18:1/23:1 | 634.6120 | 16.588 | C41 H79 N O3 | 633.6045 | 633.6060 | −2.37 | 264.2685 | 634.6 | 264.3 | |
d18:1/22:0 [B18] | 622.6124 | 17.086 | C40 H79 N O3 | 621.6050 | 621.6060 | −1.61 | 264.2680 | 622.6 | 264.3 | |
d18:1/22:1 [B19] | 620.5964 | 15.956 | C40 H77 N O3 | 619.5891 | 619.5903 | −1.94 | 264.2681 | 620.6 | 264.3 | |
d18:1/20:0 | 594.5805 | 15.706 | C38 H75 N O3 | 593.5732 | 593.5747 | −2.53 | 264.2686 | 594.6 | 264.3 | |
d18:1/18:0 | 566.5497 | 14.376 | C36 H71 N O3 | 565.5423 | 565.5434 | −1.95 | 264.2673 | 566.5 | 264.3 | |
d18:1/18:1 | 564.5302 | 13.478 | C36 H69 N O3 | 563.5233 | 563.5278 | 0.53 | 264.2669 | 563.5 | 264.3 | |
d18:1/17:0 | 574.5155 | 13.744 | C35 H69 N O3 | 551.5259 | 551.5277 | −3.26 | 264.2670 | |||
d18:1/16:0 | 538.5186 | 13.112 | C34 H67 N O3 | 537.5114 | 537.5121 | −1.30 | 264.2683 | 538.5 | 264.3 | |
d18:1/16:1 [B20] | 536.5028 | 12.298 | C34 H65 N O3 | 535.4952 | 535.4964 | −2.24 | 264.2681 | 536.5 | 264.3 | |
d18:1/15:0 | 524.5026 | 12.564 | C33 H65 N O3 | 523.4955 | 523.4964 | −1.72 | 264.2659 | 524.5 | 264.3 | |
d18:1/14:0 | 510.4868 | 11.982 | C32 H63 N O3 | 509.4793 | 509.4808 | −2.94 | 264.2696 | |||
d18:2/26:2 | 672.6258 | 18.566 | C44 H81 N O3 | 671.6185 | 671.6216 | −4.62 | 262.2530 | 672.6 | 262.3 | |
d18:2/24:1 | 646.6121 | 16.288 | C42 H79 N O3 | 645.6047 | 645.6060 | −2.01 | 262.2528 | 646.6 | 262.3 | |
d18:2/22:0 [b19] | 620.5960 | 16.139 | C40 H77 N O3 | 619.5886 | 619.5903 | −2.74 | 262.2528 | 620.6 | 262.3 | |
d18:2/16:0 [b20] | 536.5029 | 12.554 | C34 H65 N O3 | 535.4953 | 535.4964 | −2.05 | 262.2532 | |||
d18:1/12:0 [IS-2] | 482.4556 | 11.034 | C30 H59 N O3 | 481.4479 | 481.4495 | −3.32 | 264.2678 | 482.5 | 264.3 | |
DHCer | d18:0/24:0 | 652.6587 | 19.198 | C42 H85 N O 3 | 651.6513 | 651.6529 | −2.46 | 266.2853 | 652.7 | 266.3 |
d18:0/24:1 [b16] | 650.6434 | 17.735 | C42 H83 N O3 | 649.6361 | 649.6373 | −1.85 | 266.2837 | |||
d18:0/24:2 [b17] | 648.6281 | 17.502 | C42 H81 N O3 | 647.6209 | 647.6216 | −1.08 | 266.2826 | |||
d18:0/22:0 | 624.6277 | 17.569 | C40 H81 N O3 | 623.6202 | 623.6216 | −1.12 | 266.2859 | |||
d18:0/22:1 [b18] | 622.6111 | 16.438 | C40 H79 N O3 | 621.6036 | 621.6060 | −3.86 | 266.2779 | |||
d18:0/20:0 | 596.5956 | 16.222 | C38 H77 N O3 | 595.5878 | 595.5903 | −4.20 | 266.2811 | |||
d18:0/18:0 | 568.5650 | 14.858 | C36 H73 N O3 | 567.5578 | 567.5590 | −2.11 | 266.2844 | |||
d18:0/16:0 | 540.5343 | 13.561 | C34 H69 N O3 | 539.5272 | 539.5277 | −0.93 | 266.2822 | |||
PTCer | t18:0/14:0 | 528.4981 | 11.333 | C32 H65 N O4 | 527.4908 | 527.4914 | −1.14 | 514.4823, 264.2687 | ||
HexCer | d18:1/26:0 | 840.7273 | 18.467 | C50 H97 N O8 | 839.7189 | 839.7214 | − 2.98 | 264.2685 | 840.7 | 264.3 |
d18:1/24:0 | 812.6974 | 17.020 | C48 H93 N O8 | 811.6893 | 811.6901 | −0.99 | 264.2685 | 812.7 | 264.3 | |
d18:1/24:1 | 810.6809 | 16.654 | C48 H91 N O8 | 809.6732 | 809.6745 | −1.61 | 264.2677 | 810.7 | 264.3 | |
d18:1/23:0 | 798.6804 | 16.388 | C47 H91 N O8 | 797.6725 | 797.6745 | −2.51 | 264.2676 | 798.7 | 264.3 | |
d18:1/22:0 | 784.6656 | 15.740 | C46 H89 N O8 | 783.6579 | 783.6588 | −1.15 | 264.2689 | 784.7 | 264.3 | |
d18:1/16:0 | 700.5717 | 12.115 | C40 H77 N O8 | 699.5621 | 699.5649 | −4.00 | 264.2689 | 700.6 | 264.3 | |
d18:1/12:0 [IS-3] | 644.5101 | 10.435 | C36 H69 N O8 | 643.5007 | 643.5023 | −2.49 | 264.2684 | 644.5 | 264.3 | |
LacCer | d18:1/24:0 | 974.7508 | 16.388 | C54 H103 N O13 | 973.7432 | 973.7429 | 0.31 | 264.2672 | 974.7 | 264.3 |
d18:1/24:1 | 972.7329 | 15.257 | C54 H101 N O13 | 971.7253 | 971.7273 | −2.06 | 264.2650 | 972.7 | 264.3 | |
d18:1/22:0 | 946.7190 | 15.124 | C52 H99 N O13 | 945.7112 | 945.7116 | −0.42 | 264.2679 | 946.7 | 264.3 | |
d18:1/20:0 | 918.6866 | 13.894 | C50 H95 N O13 | 917.6780 | 917.6803 | −2.51 | 264.2688 | |||
d18:1/18:0 | 890.6552 | 12.713 | C48 H91 N O13 | 889.6469 | 889.6490 | −2.36 | 264.2696 | 890.7 | 264.3 | |
d18:1/16:0 | 862.6250 | 11.682 | C46 H87 N O13 | 861.6175 | 861.6177 | −0.23 | 264.2687 | 862.6 | 264.3 | |
d18:1/12:0 [IS-4] | 806.5623 | 10.219 | C42 H79 N O13 | 805.5550 | 805.5551 | −0.13 | 264.2683 | 806.7 | 264.3 | |
Sa | d19:0 [A1] | 316.3202 | 6.532 | C19 H41 N O2 | 315.3135 | 315.3137 | −0.63 | 298.3106, 272.2906 | 274.3 | 256.3 |
d18:0 [B21] [A2] | 302.3050 | 6.993 | C18 H39 N O2 | 301.2972 | 301.2981 | −2.98 | 284.2921 | 302.3 | 284.3 | |
d16:0 | 274.2739 | 4.881 | C16 H35 N O2 | 273.2666 | 273.2668 | 0.73 | 256.2627 | 274.3 | 256.3 | |
PTSa | t17:0 | 304.2874 | 5.468 | C17 H37 N O3 | 303.2782 | 303.2773 | 2.68 | 286.2751 | ||
d17:0 [A3] [IS-5] | 288.2901 | 6.632 | C17 H37 N O2 | 287.2829 | 287.2824 | 1.65 | 270.2794 | 288.3 | 270.3 | |
So | d19:1 | 314.3051 | 10.668 | C19 H39 N O2 | 313.2978 | 313.2981 | −0.96 | 296.3320 | ||
d18:1 | 300.2896 | 6.760 | C18 H37 N O2 | 299.2822 | 299.2824 | −0.67 | 282.2787, 264.2689 | 300.3 | 282.3 | |
d17:1 [A4] | 286.2737 | 6.444 | C17 H35 N O2 | 285.2659 | 285.2668 | −3.15 | 270.2783 | |||
d16:1 | 272.2582 | 5.264 | C16 H33 N O2 | 271.2505 | 271.2511 | −2.36 | 254.2833 | 272.3 | 254.3 | |
d15:1 | 258.2425 | 6.711 | C15 H31 N O2 | 257.2347 | 257.2355 | −3.11 | 240.2319 | |||
d15:2 | 256.2270 | 5.064 | C15 H29 N O2 | 255.2192 | 255.2198 | −2.35 | 238.2214 | |||
PTSo | t19:1 | 330.3003 | 8.041 | C19 H39 N O3 | 329.2954 | 329.2930 | 7.29 | 312.3278 | ||
t19:2 | 328.2846 | 6.245 | C19 H37 N O3 | 327.2771 | 327.2773 | −0.61 | 310.2996 | |||
t18:1 [a1] | 316.2850 | 6.874 | C18 H37 N O3 | 315.2739 | 315.2773 | 10.8 | 298.2739, 280.2632, 262.2522 | 316.3 | 298.3 | |
t17:1 [a2] | 302.2687 | 7.176 | C17 H35 N O3 | 301.2618 | 301.2617 | 0.33 | 284.2921, 266.2838 | 302.3 | 284.3 | |
t16:1 [a3] | 288.2537 | 5.663 | C16 H33 N O3 | 287.2459 | 287.2460 | −0.35 | 270.2786 | |||
d17:1 [a4] [IS-6] | 286.3106 | 6.558 | C18 H39 N O | 285.3034 | 285.3032 | 0.74 | 268.2643 | 286.3 | 268.3 | |
SBA | Enigmol [b21] [A2] | 302.3052 | 5.081 | C18 H39 N O2 | 301.2974 | 301.2981 | −2.32 | 284.2930, 266.2090 | ||
SBA | Xestoaminol C | 230.2477 | 5.131 | C14 H31 N O | 229.2404 | 229.2406 | −0.87 | 212.2355 | ||
C1P | d18:1/12:0 [IS-7] | 562.4223 | 10.006 | C30 H60 N O6 P | 561.4149 | 561.4158 | −1.72 | 264.2688 | 562.5 | 264.3 |
Sa1P | d17:0 [IS-8] | 368.2574 | 6.774 | C17 H38 N O5 P | 367.2504 | 367.2488 | 4.57 | 368.3 | 270.3 | |
So1P | d17:1 [IS-9] | 366.2406 | 6.558 | C17 H36 N O5 P | 365.2331 | 365.2331 | 0.03 | 250.2510 | 366.2 | 250.3 |