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Table 1 Identification and quantification of SPLs in A549/A549T cells by using UHPLC-Q-TOF and UHPLC-QQQ MS

From: LC-MS based sphingolipidomic study on A549 human lung adenocarcinoma cell line and its taxol-resistant strain

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
  1. The sphingolipids are classified according to “lipid classification system” (http://www.lipidmaps.org/)
  2. SM sphingomyelin, DHSM dihydrosphingomyelin, Cer Ceramide, DHCer dihydroceramide, PTCer phytoceramides, HexCer hexosylceramide, LacCer lactosylceramide, Sa sphinganine, PTSa phytosphinganine, So sphingosine, PTSo phytosphingosine, SBA sphingoid base analog, C1P ceramide-1-phosphate, Sa1P sphinganine-1-phosphate, So1P sphingosine-1-phosphate
  3. [A1-A4 vs a1-a4] 4 pairs of isomeric sphingolipids; [B1-B21 vs b1-b21], 21 pairs of isomeric sphingolipids; [IS], internal standard