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. Author manuscript; available in PMC: 2017 Apr 1.
Published in final edited form as: J Am Soc Mass Spectrom. 2016 Jan 4;27(4):622–632. doi: 10.1007/s13361-015-1328-2

Table 1.

High resolution mass measurement of hydroxyphthioceranoic and phthioceranoic acids and their AMPP derivatives of sulfolipid hydrolysate

Free acid AMPP derivatives terminal alkyl chain
length		 # of methyl side
chain		 structure type Rel. Int. (%)
measured
m/z 		Theo. Mass Da Deviat. (mDa) Elemental
Composition		 measured
m/z 		Theo. Mass Da Deviat. (mDa) Elemental Composition
383.3527 383.3531 −0.34 C24 H47 O3 551.4563 551.4571 −0.79 C36 H59 O2 N2 17 2 hC24 1.96
397.3684 397.3687 −0.33 C25 H49 O3 565.4722 565.4728 −0.57 C37 H61 O2 N2 15 3 hC25 1.97
409.4048 409.4051 −0.32 C27 H53 O2 577.5082 577.5091 −0.96 C39 H65 O N2 15 4 C27 2.64
411.3840 411.3844 −0.33 C26 H51 O3 579.4877 579.4884 −0.73 C38 H63 O2 N2 16 3 hC26 0.91
423.4204 423.4208 −0.35 C28 H55 O2 591.5240 591.5248 −0.83 C40 H67 O N2 15 4 C28 2.55
425.3997 425.4000 −0.31 C27 H53 O3 593.5033 593.5041 −0.8 C39 H65 O2 N2 17 3 hC27 5.3
437.4361 437.4364 −0.27 C29 H57 O2 605.5397 605.5404 −0.73 C41 H69 O N2 16 4 C29 7.08
439.4154 439.4157 −0.29 C28 H55 O3 607.5190 607.5197 −0.72 C40 H67 O2 N2 15 4 hC28 1.31
451.4517 451.4521 −0.37 C30 H59 O2 619.5555 619.5561 −0.6 C42 H71 O N2 17 4 C30 5.33
453.4310 453.4313 −0.36 C29 H57 O3 621.5348 621.5354 −0.55 C41 H69 O2 N2 16 4 hC29 0.46
465.4674 465.4677 −0.35 C31 H61 O2 633.5713 633.5717 −0.47 C43 H73 O N2 15 5 C31 2.4
467.4466 467.4470 −0.36 C30 H59 O3 635.5505 635.5510 −0.53 C42 H71 O2 N2 17 4 hC30 0.88
479.4830 479.4834 −0.32 C32 H63 O2 647.5869 647.5874 −0.48 C44 H75 O N2 16 5 C32 9.93
481.4623 481.4626 −0.35 C31 H61 O3 649.5662 649.5667 −0.45 C43 H73 O2 N2 15 5 hC31 7.54
493.4986 493.4990 −0.44 C33 H65 O2 661.6026 661.6030 −0.48 C45 H77 O N2 17 5 C33 1.01
495.4778 495.4783 −0.46 C32 H63 O3 663.5819 663.5823 −0.41 C44 H75 O2 N2 16 5 hC32 0.67
507.5143 507.5147 −0.4 C34 H67 O2 675.6184 675.6187 −0.29 C46 H79 O N2 15 6 C34 0.8
509.4935 509.4939 −0.39 C33 H65 O3 677.5977 677.5980 −0.25 C45 H77 O2 N2 17 5 hC33 1.91
523.5092 523.5096 −0.35 C34 H67 O3 691.6134 691.6136 −0.24 C46 H79 O2 N2 15 6 hC34 6.16
535.5458 535.5460 −0.2 C36 H71 O2 703.6497 703.6500 −0.27 C48 H83 O N2 C36 0.8
537.5247 537.5252 −0.47 C35 H69 O3 705.6290 705.6293 −0.3 C47 H81 O2 N2 16 6 hC35 0.35
549.5612 549.5616 −0.43 C37 H73 O2 717.6655 717.6656 −0.15 C49 H85 O N2 15 7 C37 0.64
551.5404 551.5409 −0.45 C36 H71 O3 719.6447 719.6449 −0.17 C48 H83 O2 N2 17 6 hC36 0.68
565.5561 565.5565 −0.45 C37 H73 O3 733.6604 733.6606 −0.11 C49 H85 O2 N2 15 7 hC37 6.09
577.5924 577.5929 −0.5 C39 H77 O2 745.6966 745.6969 −0.28 C51 H89 O N2 17 7 C39 0.35
579.5716 579.5722 −0.53 C38 H75 O3 747.6761 747.6762 −0.15 C50 H87 O2 N2 16 7 hC38 0.53
591.6081 591.6086 −0.45 C40 H79 O2 759.7127 759.7126 0.11 C52 H91 O N2 15 8 C40 2.63
593.5873 593.5878 −0.48 C39 H77 O3 761.6920 761.6919 0.17 C51 H89 O2 N2 17 7 hC39 1.39
605.6237 605.6242 −0.48 C41 H81 O2 773.6920 773.7282 0.16 C53 H93 O N2 16 8 C41 0.45
607.6029 607.6035 −0.62 C40 H79 O3 775.7076 775.7075 0.06 C52 H91 O2 N2 15 8 hC40 100
619.6392 619.6399 −0.67 C42 H83 O2 787.7440 787.7439 0.14 C54 H95 O N2 17 8 C42 1.14
621.6185 621.6191 −0.59 C41 H81 O3 789.7232 789.7232 0.05 C53 H93 O2 N2 16 8 hC41 8.56
633.6549 633.6555 −0.58 C43 H85 O2 801.7597 801.7595 0.11 C55 H97 O N2 15 9 C43 2.82
635.6342 635.6348 −0.57 C42 H83 O3 803.7390 803.7388 0.16 C54 H95 O2 N2 17 8 hC42 25.17
647.6705 647.6712 −0.64 C44 H87 O2 815.7390 815.7752 0.15 C56 H99 O N2 16 9 C44 0.54
649.6497 649.6504 −0.69 C43 H85 O3 817.7546 817.7545 0.16 C55 H97 O2 N2 15 9 hC43 55.51
661.6861 661.6868 −0.73 C45 H89 O2 829.7910 829.7908 0.11 C57 H101 O N2 17 9 C45 1.07
663.6654 663.6661 −0.7 C44 H87 O3 831.7702 831.7701 0.1 C56 H99 O2 N2 16 9 hC44 5.52
675.7017 675.7025 −0.8 C46 H91 O2 843.8059 843.8065 −0.6 C58 H103 O N2 15 10 C46 0.73
677.6810 677.6817 −0.75 C45 H89 O3 845.7852 845.7858 −0.52 C57 H101 O2 N2 17 9 hC45 6.53
691.6965 691.6974 −0.84 C46 H91 O3 859.8008 859.8014 −0.61 C58 H103 O2 N2 15 10 hC46 53.32
705.7122 705.7130 −0.85 C47 H93 O3 873.8165 873.7807 −0.61 C59 H105 O2 N2 16 10 hC47 3.3
719.7278 719.7287 −0.83 C48 H95 O3 887.8320 887.8327 −0.67 C60 H109 O2 N2 17 10 hC48 3.21
733.7435 733.7443 −0.82 C49 H97 O3 901.8478 901.8484 −0.6 C61 H111 O2 N2 15 11 hC49 12.3
747.7591 747.7600 −0.92 C50 H99 O3 915.8634 915.8640 −0.63 C62 H111 O2 N2 16 11 hC50 0.82
761.7747 761.7756 −0.94 C51 H101 O3 929.8791 929.8797 −0.55 C63 H113 O2 N2 17 11 hC51 0.49
775.7903 775.7913 −0.97 C52 H103 O3 943.8938 943.8953 −1.52 C64 H115 O2 N2 15 12 hC52 1.15