MassBank Record: UO000018

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dibiphytanyldiglyceroltetraether; FAB-B; MS
Mass Spectrum
Chemical Structure
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ACCESSION: UO000018
RECORD_TITLE: dibiphytanyldiglyceroltetraether; FAB-B; MS
DATE: 2016.01.19 (2009.06.10, 2011.05.06)
AUTHORS: Hiroyuki Morii, Department of Chemistry, University of Occupational and Environmental Health
LICENSE: CC BY-SA
PUBLICATION: Morii, H., Eguchi, T., Nishihara, M., Kakinuma, K., Konig, H., and Koga, Y. 1998. A novel ether core lipid with H-shaped C80-isoprenoid hydrocarbon chain from the hyperthermophilic methanogen Methanothermus fervidus. Biochim Biophys Acta. 1390 : 339-345

CH$NAME: dibiphytanyldiglyceroltetraether CH$NAME: caldarchaeol CH$COMPOUND_CLASS: Glycerolipids; Diradylglycerols; Di-glycerol tetraethers CH$FORMULA: C86H172O6 CH$EXACT_MASS: 1301.31539 CH$SMILES: C[C@@H]1CCC[C@@H](CCC[C@@H](CCOCC(OCC[C@H](CCC[C@H](CCC[C@H](CCC[C@H](CC[C@@H](CCC[C@@H](CCC[C@@H](CCC[C@@H](CCOCC(OCC[C@H](CCC[C@H](CCC[C@H](CCC[C@H](CC[C@@H](CCC1)C)C)C)C)C)CO)C)C)C)C)C)C)C)C)CO)C)C CH$IUPAC: InChI=1S/C86H172O6/c1-69-29-17-33-73(5)41-25-49-81(13)57-61-89-67-85(65-87)91-63-59-83(15)52-28-44-76(8)36-20-32-72(4)40-24-48-80(12)56-54-78(10)46-22-38-70(2)30-18-34-74(6)42-26-50-82(14)58-62-90-68-86(66-88)92-64-60-84(16)51-27-43-75(7)35-19-31-71(3)39-23-47-79(11)55-53-77(9)45-21-37-69/h69-88H,17-68H2,1-16H3/t69-,70-,71-,72-,73+,74+,75+,76+,77-,78-,79-,80-,81+,82+,83+,84+,85?,86?/m1/s1 CH$LINK: CAS 99529-31-4 CH$LINK: LIPIDBANK EEL3006 CH$LINK: LIPIDMAPS LMGL02050002 CH$LINK: NIKKAJI J576.786E CH$LINK: INCHIKEY VMHUDYKDOMRJOK-OQSFCRMUSA-N CH$LINK: PUBCHEM CID:5388885
AC$INSTRUMENT: JEOL JMS DX-303 AC$INSTRUMENT_TYPE: FAB-B AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION FAB AC$MASS_SPECTROMETRY: MATRIX glycerol
MS$FOCUSED_ION: ION_TYPE [M]+
PK$SPLASH: splash10-0h2r-0009432111-3060b86ac2fc9ab320fe PK$NUM_PEAK: 541 PK$PEAK: m/z int. rel.int. 300.0 135 135 303.0 95 95 305.0 117 117 307.0 402 402 307.3 60 60 309.0 54 54 310.0 66 66 313.0 104 104 314.7 120 120 317.0 92 92 319.0 147 147 321.8 117 117 324.0 41 41 326.8 52 52 328.9 75 75 331.1 181 181 335.2 789 789 338.0 323 323 342.0 44 44 342.5 51 51 345.0 68 68 346.5 96 96 349.4 264 264 351.6 274 274 356.7 46 46 360.5 49 49 362.8 89 89 365.1 149 149 368.4 629 629 370.0 998 998 371.0 55 55 375.4 63 63 381.0 109 109 383.5 93 93 388.9 51 51 390.6 63 63 393.2 67 67 398.7 179 179 402.3 32 32 406.7 68 68 411.1 66 66 412.4 64 64 415.0 20 20 418.0 30 30 420.4 39 39 423.3 103 103 426.1 291 291 428.9 189 189 430.0 38 38 431.0 23 23 437.0 33 33 441.1 125 125 443.4 131 131 448.8 28 28 452.0 27 27 454.3 43 43 457.0 67 67 459.2 281 281 461.0 999 999 464.0 29 29 466.7 36 36 470.8 36 36 472.9 51 51 477.3 41 41 480.0 32 32 482.7 43 43 485.0 34 34 491.0 89 89 496.6 33 33 499.2 34 34 503.0 40 40 508.6 20 20 512.4 29 29 514.7 48 48 517.0 133 133 519.3 52 52 521.3 90 90 523.1 18 18 529.4 20 20 534.8 83 83 536.3 24 24 540.1 32 32 542.9 20 20 547.0 34 34 551.5 158 158 553.0 999 999 558.9 25 25 562.9 24 24 565.0 39 39 569.3 33 33 572.6 20 20 576.4 25 25 578.9 29 29 583.0 70 70 588.6 22 22 590.9 29 29 595.2 29 29 602.6 14 14 604.9 19 19 609.5 78 78 612.6 62 62 618.5 13 13 622.6 24 24 624.0 43 43 626.7 49 49 632.3 17 17 634.6 13 13 638.7 22 22 640.8 35 35 646.2 577 577 648.7 17 17 650.8 19 19 656.6 26 26 660.7 22 22 664.5 18 18 668.6 20 20 670.9 16 16 672.4 25 25 675.0 41 41 682.7 17 17 686.7 25 25 689.0 19 19 690.8 13 13 692.9 14 14 696.9 15 15 698.7 23 23 701.3 44 44 705.3 39 39 711.4 13 13 714.9 20 20 718.4 36 36 724.5 12 12 728.5 14 14 732.8 24 24 735.4 60 60 737.0 286 286 738.0 98 98 743.4 14 14 745.5 11 11 748.7 16 16 751.3 16 16 758.3 14 14 760.8 13 13 766.6 28 28 768.3 14 14 773.1 14 14 774.6 14 14 776.6 15 15 778.9 15 15 780.9 15 15 783.9 12 12 786.9 10 10 790.7 16 16 793.0 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