Exact mass of ions and product ions in lipo-12 as determined by FTICR-MS
| Obs. m/z | z | [M+H]+ | Abd. | Calc. m/z | Assignment | Error | Obs. m/z | z | [M+H]+ | Abd. | Calc. m/z | Assignment | Error |
| (%) | (ppm) | (%) | (ppm) | ||||||||||
| 579.342 | 3 | 1,736.011 | 33.4 | 1,736.015 | [M+H]+(C18:0) | −2.2 | 1,188.689 | 1 | 1,188.689 | 2.7 | 1,188.703 | b8(C18:0) | −11.8 |
| 868.507 | 2 | 1,736.007 | 6.5 | 1,736.015 | [M+H]+(C18:0) | −4.8 | 1,186.675 | 1 | 1,186.675 | 0.7 | 1,186.687 | b8(C18:1) | −10.2 |
| 578.671 | 3 | 1,733.998 | 14.2 | 1,733.999 | [M+H]+(C18:1) | −0.6 | 590.302 | 2 | 1,179.597 | 1.1 | 1,179.595 | b10y11 | 1.3 |
| 867.501 | 2 | 1,733.993 | 5.8 | 1,733.999 | [M+H]+(C18:1) | −3.5 | 1,179.586 | 1 | 1,179.586 | 1.2 | 1,179.595 | b10y11 | −7.7 |
| 573.34 | 3 | 1,718.003 | 11 | 1,718.005 | [M+H-H2O]+(C18:0) | −1.1 | 1,170.691 | 1 | 1,170.691 | 1.1 | 1,170.693 | b8-H2O(C18:0) | −1.5 |
| 859.505 | 2 | 1,718.001 | 2.7 | 1,718.005 | [M+H-H2O]+(C18:0) | −1.9 | 1,161.587 | 1 | 1,161.587 | 0.9 | 1,161.585 | b10y11-H2O | 1.8 |
| 572.669 | 3 | 1,715.99 | 4.1 | 1,715.989 | [M+H-H2O]+(C18:1) | 0.9 | 1,099.519 | 1 | 1,099.519 | 6.5 | 1,099.521 | b11y9+H2O | −2.1 |
| 858.496 | 2 | 1,715.985 | 1.1 | 1,715.989 | [M+H-H2O]+(C18:1) | −2.5 | 1,081.509 | 1 | 1,081.509 | 9.9 | 1,081.511 | b11y9 | −1.6 |
| 854.494 | 2 | 1,707.98 | 1 | 1,707.984 | [M+H]+(C16:0) | −2.3 | 1,063.497 | 1 | 1,063.497 | 2.5 | 1,063.5 | b11y9-H2O | −2.9 |
| 804.462 | 2 | 1,607.916 | 9.5 | 1,607.92 | b11+H2O(C18:0) | −2.8 | 1,050.534 | 1 | 1,050.534 | 7.6 | 1,050.537 | b9-CHRCO | −3 |
| 803.455 | 2 | 1,605.903 | 7.1 | 1,605.904 | b11+H2O(C18:1) | −0.9 | 1,032.522 | 1 | 1,032.522 | 0.7 | 1,032.527 | b9-CHRCO-H2O | −4.5 |
| 795.457 | 2 | 1,589.907 | 7.3 | 1,589.91 | b11(C18:0) | −1.7 | 994.478 | 1 | 994.478 | 3.9 | 994.479 | b10y9 | −0.7 |
| 794.451 | 2 | 1,587.894 | 2.7 | 1,587.894 | b11(C18:1) | 0.1 | 993.515 | 1 | 993.515 | 3.6 | 993.516 | b9y11 | −0.8 |
| 786.453 | 2 | 1,571.898 | 1 | 1,571.899 | b11-H2O(C18:0) | −0.6 | 976.465 | 1 | 976.465 | 1.7 | 976.468 | b10y9-H2O | −3.2 |
| 751.941 | 2 | 1,502.873 | 4.6 | 1,502.878 | b10(C18:0) | −2.9 | 475.234 | 2 | 949.46 | 1 | 949.457 | a10z9 | 3.3 |
| 750.934 | 2 | 1,500.861 | 1.9 | 1,500.862 | b10(C18:1) | −0.8 | 949.457 | 1 | 949.457 | 20.1 | 949.457 | a10z9 | 0 |
| 742.937 | 2 | 1,484.867 | 2.5 | 1,484.867 | b10-H2O(C18:0) | 0.1 | 928.621 | 1 | 928.621 | 100 | 928.624 | c6(C18:0) | −2.8 |
| 741.93 | 2 | 1,482.852 | 1 | 1,482.851 | b10-H2O(C18:1) | 0.6 | 926.605 | 1 | 926.605 | 37.3 | 926.608 | c6(C18:1) | −3.1 |
| 735.38 | 2 | 1,469.753 | 22.1 | 1,469.754 | [M+H-CHRCO]+ | −0.6 | 922.44 | 1 | 922.44 | 1.6 | 922.442 | b8-CHRCO | −2.2 |
| 490.591 | 3 | 1,469.756 | 1.4 | 1,469.754 | [M+H-CHRCO]+ | 1.4 | 910.611 | 1 | 910.611 | 6.7 | 910.613 | b6(C18:0) | −2.2 |
| 726.375 | 2 | 1,451.742 | 8.3 | 1,451.744 | [M+H-CHRCO- H2O]+ | −1.2 | 908.594 | 1 | 908.594 | 1.6 | 908.597 | b6(C18:1) | −3.7 |
| 717.37 | 2 | 1,433.732 | 1.1 | 1,433.733 | [M+H-CHRCO- 2H2O]+ | −0.9 | 900.592 | 1 | 900.592 | 15.4 | 900.592 | [M+H]+6mer(C16:0) | −0.3 |
| 706.87 | 2 | 1,412.732 | 12.7 | 1,412.733 | y11 | −0.6 | 882.579 | 1 | 882.579 | 0.8 | 882.581 | [M+H-H2O]+ 6mer(C16:0) | 2.1 |
| 697.865 | 2 | 1,394.723 | 5.7 | 1,394.722 | y11-H2O | 0.6 | 865.42 | 1 | 865.42 | 2.6 | 865.421 | b8y11 | −0.9 |
| 688.86 | 2 | 1,376.712 | 0.9 | 1,376.712 | y11-2H2O | 0 | 847.409 | 1 | 847.409 | 1.2 | 847.41 | b8y11-H2O | −1.5 |
| 678.36 | 2 | 1,355.711 | 0.9 | 1,355.711 | y10 | 0.1 | 404.704 | 2 | 808.4 | 2.5 | 808.399 | y6-H2O(#) | 1 |
| 671.333 | 2 | 1,341.659 | 1.7 | 1,341.659 | b11-CHRCO+H2O | −0.1 | 808.398 | 1 | 808.398 | 9.8 | 808.399 | y6-H2O(#) | −1.7 |
| 669.354 | 2 | 1,337.701 | 0.7 | 1,337.701 | y10-H2O | 0.3 | 806.382 | 1 | 806.382 | 1.7 | 806.383 | y6-2H-H2O(#) | −1.2 |
| 662.329 | 2 | 1,323.649 | 3.2 | 1,323.649 | b11-CHRCO | 0.6 | 790.388 | 1 | 790.388 | 1.1 | 790.389 | y6-2H2O(#) | −1 |
| 1,316.803 | 1 | 1,316.803 | 3.2 | 1,316.798 | b9(C18:0) | 3.5 | 782.517 | 1 | 782.517 | 2.3 | 782.518 | b5(C18:0) | −1.3 |
| 658.903 | 2 | 1,316.798 | 3.9 | 1,316.798 | b9(C18:0) | −0.2 | 780.501 | 1 | 780.501 | 0.7 | 780.502 | b5(C18:1) | −2.1 |
| 1,314.787 | 1 | 1,314.787 | 1.1 | 1,314.783 | b9(C18:1) | 3.7 | 695.485 | 1 | 695.485 | 3.1 | 695.486 | b4(C18:0) | −1.4 |
| 657.896 | 2 | 1,314.784 | 1.3 | 1,314.783 | b9(C18:1) | 0.9 | 693.471 | 1 | 693.471 | 1 | 693.47 | b4(C18:1) | 0.3 |
| 653.323 | 2 | 1,305.638 | 0.8 | 1,305.638 | b11-CHRCO-H2O | −0.4 | 680.304 | 1 | 680.304 | 6.6 | 680.304 | b8y9 | −0.1 |
| 633.817 | 2 | 1,266.626 | 2.1 | 1,266.627 | b11y11 | −1.1 | 677.475 | 1 | 677.475 | 1.7 | 677.475 | b4-H2O(C18:0) | −0.6 |
| 618.813 | 2 | 1,236.617 | 2.3 | 1,236.617 | b10-CHRCO | 0.6 | 675.46 | 1 | 675.46 | 0.6 | 675.46 | b4-H2O(C18:1) | 0.1 |
| 1,236.618 | 1 | 1,236.618 | 1.4 | 1,236.617 | b10-CHRCO | 1.2 | 662.363 | 1 | 662.363 | 1.6 | 662.363 | b6-CHRCO+H2O | 0.7 |
| 614.311 | 2 | 1,227.615 | 6.1 | 1,227.616 | y9 | −1 | 662.294 | 1 | 662.294 | 5.2 | 662.294 | b8y9-H2O(#) | 0.3 |
| 1,227.62 | 1 | 1,227.62 | 1.9 | 1,227.616 | y9 | 3.1 | 644.283 | 1 | 644.283 | 2.4 | 644.283 | b8y9-2H2O(#) | −0.5 |
| 1,218.61 | 1 | 1,218.61 | 1.1 | 1,218.606 | b10-CHRCO-H2O | 3.3 | 634.298 | 1 | 634.298 | 1.1 | 634.299 | a8y9-H2O(#) | −1.4 |
| 609.807 | 2 | 1,218.607 | 1.4 | 1,218.606 | b10-CHRCO-H2O | 0.5 | 575.262 | 1 | 575.262 | 4.1 | 575.262 | b7y9-H2O(#) | 0.3 |
| 605.306 | 2 | 1,209.605 | 2.2 | 1,209.606 | y9-H2O(#) | −0.7 | 547.267 | 1 | 547.267 | 6.1 | 547.267 | a7y9-H2O | 0.2 |
| 1,209.607 | 1 | 1,209.607 | 1.4 | 1,209.606 | y9-H2O(#) | 1.1 | 530.241 | 1 | 530.241 | 3.6 | 530.241 | a7z9-H2O | 0 |
| 1,205.728 | 1 | 1,205.728 | 2.2 | 1,205.73 | c8(C18:0) | −1.5 | 491.396 | 1 | 491.396 | 1 | 491.396 | b3-H2O(C18:0) | −0.4 |
| 1,203.711 | 1 | 1,203.711 | 0.7 | 1,203.714 | c8(C18:1) | −2.4 | 420.225 | 1 | 420.225 | 1.7 | 420.225 | y3(#) | 0.7 |
| Obs. m/z | z | [M+H]+ | Abd. | Calc. m/z | Assignment | Error | Obs. m/z | z | [M+H]+ | Abd. | Calc. m/z | Assignment | Error |
| (%) | (ppm) | (%) | (ppm) | ||||||||||
| 579.342 | 3 | 1,736.011 | 33.4 | 1,736.015 | [M+H]+(C18:0) | −2.2 | 1,188.689 | 1 | 1,188.689 | 2.7 | 1,188.703 | b8(C18:0) | −11.8 |
| 868.507 | 2 | 1,736.007 | 6.5 | 1,736.015 | [M+H]+(C18:0) | −4.8 | 1,186.675 | 1 | 1,186.675 | 0.7 | 1,186.687 | b8(C18:1) | −10.2 |
| 578.671 | 3 | 1,733.998 | 14.2 | 1,733.999 | [M+H]+(C18:1) | −0.6 | 590.302 | 2 | 1,179.597 | 1.1 | 1,179.595 | b10y11 | 1.3 |
| 867.501 | 2 | 1,733.993 | 5.8 | 1,733.999 | [M+H]+(C18:1) | −3.5 | 1,179.586 | 1 | 1,179.586 | 1.2 | 1,179.595 | b10y11 | −7.7 |
| 573.34 | 3 | 1,718.003 | 11 | 1,718.005 | [M+H-H2O]+(C18:0) | −1.1 | 1,170.691 | 1 | 1,170.691 | 1.1 | 1,170.693 | b8-H2O(C18:0) | −1.5 |
| 859.505 | 2 | 1,718.001 | 2.7 | 1,718.005 | [M+H-H2O]+(C18:0) | −1.9 | 1,161.587 | 1 | 1,161.587 | 0.9 | 1,161.585 | b10y11-H2O | 1.8 |
| 572.669 | 3 | 1,715.99 | 4.1 | 1,715.989 | [M+H-H2O]+(C18:1) | 0.9 | 1,099.519 | 1 | 1,099.519 | 6.5 | 1,099.521 | b11y9+H2O | −2.1 |
| 858.496 | 2 | 1,715.985 | 1.1 | 1,715.989 | [M+H-H2O]+(C18:1) | −2.5 | 1,081.509 | 1 | 1,081.509 | 9.9 | 1,081.511 | b11y9 | −1.6 |
| 854.494 | 2 | 1,707.98 | 1 | 1,707.984 | [M+H]+(C16:0) | −2.3 | 1,063.497 | 1 | 1,063.497 | 2.5 | 1,063.5 | b11y9-H2O | −2.9 |
| 804.462 | 2 | 1,607.916 | 9.5 | 1,607.92 | b11+H2O(C18:0) | −2.8 | 1,050.534 | 1 | 1,050.534 | 7.6 | 1,050.537 | b9-CHRCO | −3 |
| 803.455 | 2 | 1,605.903 | 7.1 | 1,605.904 | b11+H2O(C18:1) | −0.9 | 1,032.522 | 1 | 1,032.522 | 0.7 | 1,032.527 | b9-CHRCO-H2O | −4.5 |
| 795.457 | 2 | 1,589.907 | 7.3 | 1,589.91 | b11(C18:0) | −1.7 | 994.478 | 1 | 994.478 | 3.9 | 994.479 | b10y9 | −0.7 |
| 794.451 | 2 | 1,587.894 | 2.7 | 1,587.894 | b11(C18:1) | 0.1 | 993.515 | 1 | 993.515 | 3.6 | 993.516 | b9y11 | −0.8 |
| 786.453 | 2 | 1,571.898 | 1 | 1,571.899 | b11-H2O(C18:0) | −0.6 | 976.465 | 1 | 976.465 | 1.7 | 976.468 | b10y9-H2O | −3.2 |
| 751.941 | 2 | 1,502.873 | 4.6 | 1,502.878 | b10(C18:0) | −2.9 | 475.234 | 2 | 949.46 | 1 | 949.457 | a10z9 | 3.3 |
| 750.934 | 2 | 1,500.861 | 1.9 | 1,500.862 | b10(C18:1) | −0.8 | 949.457 | 1 | 949.457 | 20.1 | 949.457 | a10z9 | 0 |
| 742.937 | 2 | 1,484.867 | 2.5 | 1,484.867 | b10-H2O(C18:0) | 0.1 | 928.621 | 1 | 928.621 | 100 | 928.624 | c6(C18:0) | −2.8 |
| 741.93 | 2 | 1,482.852 | 1 | 1,482.851 | b10-H2O(C18:1) | 0.6 | 926.605 | 1 | 926.605 | 37.3 | 926.608 | c6(C18:1) | −3.1 |
| 735.38 | 2 | 1,469.753 | 22.1 | 1,469.754 | [M+H-CHRCO]+ | −0.6 | 922.44 | 1 | 922.44 | 1.6 | 922.442 | b8-CHRCO | −2.2 |
| 490.591 | 3 | 1,469.756 | 1.4 | 1,469.754 | [M+H-CHRCO]+ | 1.4 | 910.611 | 1 | 910.611 | 6.7 | 910.613 | b6(C18:0) | −2.2 |
| 726.375 | 2 | 1,451.742 | 8.3 | 1,451.744 | [M+H-CHRCO- H2O]+ | −1.2 | 908.594 | 1 | 908.594 | 1.6 | 908.597 | b6(C18:1) | −3.7 |
| 717.37 | 2 | 1,433.732 | 1.1 | 1,433.733 | [M+H-CHRCO- 2H2O]+ | −0.9 | 900.592 | 1 | 900.592 | 15.4 | 900.592 | [M+H]+6mer(C16:0) | −0.3 |
| 706.87 | 2 | 1,412.732 | 12.7 | 1,412.733 | y11 | −0.6 | 882.579 | 1 | 882.579 | 0.8 | 882.581 | [M+H-H2O]+ 6mer(C16:0) | 2.1 |
| 697.865 | 2 | 1,394.723 | 5.7 | 1,394.722 | y11-H2O | 0.6 | 865.42 | 1 | 865.42 | 2.6 | 865.421 | b8y11 | −0.9 |
| 688.86 | 2 | 1,376.712 | 0.9 | 1,376.712 | y11-2H2O | 0 | 847.409 | 1 | 847.409 | 1.2 | 847.41 | b8y11-H2O | −1.5 |
| 678.36 | 2 | 1,355.711 | 0.9 | 1,355.711 | y10 | 0.1 | 404.704 | 2 | 808.4 | 2.5 | 808.399 | y6-H2O(#) | 1 |
| 671.333 | 2 | 1,341.659 | 1.7 | 1,341.659 | b11-CHRCO+H2O | −0.1 | 808.398 | 1 | 808.398 | 9.8 | 808.399 | y6-H2O(#) | −1.7 |
| 669.354 | 2 | 1,337.701 | 0.7 | 1,337.701 | y10-H2O | 0.3 | 806.382 | 1 | 806.382 | 1.7 | 806.383 | y6-2H-H2O(#) | −1.2 |
| 662.329 | 2 | 1,323.649 | 3.2 | 1,323.649 | b11-CHRCO | 0.6 | 790.388 | 1 | 790.388 | 1.1 | 790.389 | y6-2H2O(#) | −1 |
| 1,316.803 | 1 | 1,316.803 | 3.2 | 1,316.798 | b9(C18:0) | 3.5 | 782.517 | 1 | 782.517 | 2.3 | 782.518 | b5(C18:0) | −1.3 |
| 658.903 | 2 | 1,316.798 | 3.9 | 1,316.798 | b9(C18:0) | −0.2 | 780.501 | 1 | 780.501 | 0.7 | 780.502 | b5(C18:1) | −2.1 |
| 1,314.787 | 1 | 1,314.787 | 1.1 | 1,314.783 | b9(C18:1) | 3.7 | 695.485 | 1 | 695.485 | 3.1 | 695.486 | b4(C18:0) | −1.4 |
| 657.896 | 2 | 1,314.784 | 1.3 | 1,314.783 | b9(C18:1) | 0.9 | 693.471 | 1 | 693.471 | 1 | 693.47 | b4(C18:1) | 0.3 |
| 653.323 | 2 | 1,305.638 | 0.8 | 1,305.638 | b11-CHRCO-H2O | −0.4 | 680.304 | 1 | 680.304 | 6.6 | 680.304 | b8y9 | −0.1 |
| 633.817 | 2 | 1,266.626 | 2.1 | 1,266.627 | b11y11 | −1.1 | 677.475 | 1 | 677.475 | 1.7 | 677.475 | b4-H2O(C18:0) | −0.6 |
| 618.813 | 2 | 1,236.617 | 2.3 | 1,236.617 | b10-CHRCO | 0.6 | 675.46 | 1 | 675.46 | 0.6 | 675.46 | b4-H2O(C18:1) | 0.1 |
| 1,236.618 | 1 | 1,236.618 | 1.4 | 1,236.617 | b10-CHRCO | 1.2 | 662.363 | 1 | 662.363 | 1.6 | 662.363 | b6-CHRCO+H2O | 0.7 |
| 614.311 | 2 | 1,227.615 | 6.1 | 1,227.616 | y9 | −1 | 662.294 | 1 | 662.294 | 5.2 | 662.294 | b8y9-H2O(#) | 0.3 |
| 1,227.62 | 1 | 1,227.62 | 1.9 | 1,227.616 | y9 | 3.1 | 644.283 | 1 | 644.283 | 2.4 | 644.283 | b8y9-2H2O(#) | −0.5 |
| 1,218.61 | 1 | 1,218.61 | 1.1 | 1,218.606 | b10-CHRCO-H2O | 3.3 | 634.298 | 1 | 634.298 | 1.1 | 634.299 | a8y9-H2O(#) | −1.4 |
| 609.807 | 2 | 1,218.607 | 1.4 | 1,218.606 | b10-CHRCO-H2O | 0.5 | 575.262 | 1 | 575.262 | 4.1 | 575.262 | b7y9-H2O(#) | 0.3 |
| 605.306 | 2 | 1,209.605 | 2.2 | 1,209.606 | y9-H2O(#) | −0.7 | 547.267 | 1 | 547.267 | 6.1 | 547.267 | a7y9-H2O | 0.2 |
| 1,209.607 | 1 | 1,209.607 | 1.4 | 1,209.606 | y9-H2O(#) | 1.1 | 530.241 | 1 | 530.241 | 3.6 | 530.241 | a7z9-H2O | 0 |
| 1,205.728 | 1 | 1,205.728 | 2.2 | 1,205.73 | c8(C18:0) | −1.5 | 491.396 | 1 | 491.396 | 1 | 491.396 | b3-H2O(C18:0) | −0.4 |
| 1,203.711 | 1 | 1,203.711 | 0.7 | 1,203.714 | c8(C18:1) | −2.4 | 420.225 | 1 | 420.225 | 1.7 | 420.225 | y3(#) | 0.7 |
Columns reflect the observed m/s (Obs. m/z), charge number of the ion (z), mass of the singly protonated molecular ion [M+H], abundance of the ion expressed as a percentage of the strongest ion (Abd.), calculated mass of the singly protonated ion (Calc. m/z), and assignment of the ion and the error of the observed mass relative to the calculated mass expressed as parts per million (Error). (#), redundant composition; R in CHRCO, acyl moiety as ketene (C14H29 or C16H33).