MassBank Record: JEL00004



 1-Palmitoyl-2-oleoyl-3-linoleoyl-rac-glycerol; MALDI-TOFTOF; MS2; CE: 20kV; [M+Na]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: JEL00004
RECORD_TITLE: 1-Palmitoyl-2-oleoyl-3-linoleoyl-rac-glycerol; MALDI-TOFTOF; MS2; CE: 20kV; [M+Na]+
DATE: 2016.01.19 (2012.06.18)
AUTHORS: , JEOL Ltd.
LICENSE: CC BY-NC-SA
COPYRIGHT: Copyright (c) 2012 JEOL Ltd.

CH$NAME: 1-Palmitoyl-2-oleoyl-3-linoleoyl-rac-glycerol CH$NAME: TAG(16:0,18:1,18:2) CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C55H100O6 CH$EXACT_MASS: 856.75199 CH$SMILES: C(=O)(OCC(COC(CCCCCCCC=CCC=CCCCCC)=O)OC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C55H100O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h16,19,25-28,52H,4-15,17-18,20-24,29-51H2,1-3H3/b19-16-,27-25-,28-26- CH$LINK: INCHIKEY KGLAHZTWGPHKFF-FBSASISJSA-N
AC$INSTRUMENT: JMS-S3000 AC$INSTRUMENT_TYPE: MALDI-TOFTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_M/Z 879.74121
PK$SPLASH: splash10-00di-9000112100-3f75e67d861916b3ce93 PK$NUM_PEAK: 163 PK$PEAK: m/z int. rel.int. 22.98418 19969770 999 24.67865 43972 2 27.07927 205334 10 28.09522 53225 3 29.05053 314263 16 39.10463 181937 9 41.04588 661454 33 42.07579 79116 4 43.03839 803327 40 53.02388 161035 8 54.02459 115910 6 55.03578 923307 46 56.04342 70927 4 57.05739 681249 34 67.05599 588237 29 68.10033 63352 3 69.07186 611346 31 71.08619 290670 15 77.10319 45018 2 79.04270 311750 16 80.09901 65199 3 81.07962 376854 19 82.05626 76244 4 83.08908 405420 20 85.11384 199435 10 91.12472 50044 3 93.11302 112672 6 95.10358 325272 16 96.07992 48775 2 97.10545 230770 12 107.12688 74503 4 109.10809 156847 8 111.12971 66100 3 121.11431 72919 4 123.12571 117768 6 135.15202 73619 4 137.10927 68174 3 181.04745 86881 4 193.02901 45575 2 195.03243 80475 4 207.08446 52485 3 253.10131 62344 3 263.16122 41284 2 265.16663 57634 3 279.15479 46601 2 303.16364 55041 3 309.13319 44300 2 319.22373 210058 11 321.21041 89504 4 331.21940 424870 21 335.18360 63409 3 343.20758 351188 18 345.18572 167295 8 349.17070 53413 3 363.44268 47964 2 367.25171 59476 3 377.18948 139859 7 389.19606 40644 2 391.25692 426612 21 393.24369 104720 5 401.23866 156642 8 403.22853 112127 6 405.23061 63598 3 407.35847 56499 3 415.24358 397978 20 417.21958 86742 4 419.24421 77717 4 429.26077 82671 4 431.26671 48094 2 433.26859 96417 5 443.25156 55375 3 445.22118 55678 3 447.28738 202549 10 449.21530 170671 9 457.28724 69771 3 459.22661 43724 2 460.20083 49184 2 461.26919 67737 3 463.24216 116320 6 471.26459 172459 9 473.24650 244580 12 475.27996 236956 12 477.25738 62103 3 485.26690 73323 4 487.28021 131582 7 489.27436 85832 4 491.30093 64264 3 499.28225 44971 2 501.28318 97645 5 503.28851 49301 2 505.30226 158425 8 513.30739 45129 2 515.30841 83878 4 517.32306 120934 6 519.31591 97213 5 529.29834 135310 7 531.29646 161628 8 533.33184 45328 2 541.37075 51145 3 543.32286 125679 6 545.32610 172471 9 547.31913 42816 2 557.35958 103441 5 559.32164 169903 8 561.29487 50596 3 571.35114 140607 7 573.33882 135071 7 575.40926 444223 22 577.41375 594711 30 580.58194 44666 2 583.38478 77791 4 585.31904 137166 7 587.36428 79801 4 597.38270 1029179 51 599.40087 877260 44 601.43509 673250 34 604.74045 44829 2 611.31577 60156 3 613.37664 192987 10 615.38729 168474 8 623.41285 820085 41 625.37298 121637 6 627.43078 115144 6 629.41111 120975 6 639.38962 72755 4 641.41497 116217 6 643.36431 72936 4 653.34376 50030 3 655.40980 66498 3 656.40863 147917 7 658.08972 145236 7 667.43555 74045 4 669.43570 910705 46 671.44097 732985 37 682.41727 309986 16 683.38530 233875 12 685.47457 198614 10 695.41217 1012052 51 697.42310 123835 6 699.45093 68329 3 709.42304 254285 13 711.41898 195546 10 713.47487 132889 7 723.43542 108479 5 725.42960 548634 27 727.44185 427323 21 735.65665 42717 2 737.43607 299774 15 739.36218 79751 4 741.46335 65190 3 751.44973 271406 14 753.51135 84190 4 765.47024 254289 13 767.47549 171355 9 779.91467 624775 31 781.45584 278597 14 793.52893 523340 26 795.59107 152318 8 807.48890 353402 18 821.38967 519203 26 835.35604 472176 24 849.38654 303529 15 863.44188 184020 9 //