MassBank Record: MSBNK-UOEH-UO000018
ACCESSION: MSBNK-UOEH-UO000018
RECORD_TITLE: dibiphytanyldiglyceroltetraether; FAB-B; MS
DATE: 2016.01.19 (Created 2009.06.10, modified 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 32 32
795.0 20 20
797.0 25 25
800.5 12 12
803.0 10 10
804.8 12 12
808.3 20 20
810.8 21 21
816.5 10 10
820.8 11 11
824.5 17 17
826.5 36 36
829.0 114 114
832.5 12 12
834.5 12 12
837.0 11 11
839.3 12 12
840.8 16 16
846.0 12 12
849.0 13 13
854.3 13 13
857.1 13 13
858.6 18 18
861.1 12 12
864.1 12 12
866.7 12 12
868.4 12 12
871.2 14 14
876.3 11 11
880.3 13 13
882.8 18 18
884.3 18 18
888.6 20 20
890.9 13 13
896.5 14 14
900.0 16 16
900.8 18 18
902.8 18 18
910.4 11 11
914.2 10 10
918.5 27 27
921.0 77 77
921.1 33 33
924.6 11 11
926.6 13 13
930.7 13 13
932.7 13 13
937.1 11 11
941.1 13 13
944.2 13 13
948.2 11 11
950.5 16 16
952.3 10 10
954.8 12 12
958.3 11 11
960.4 12 12
962.6 15 15
964.6 11 11
967.7 12 12
970.5 14 14
973.0 13 13
976.5 18 18
980.6 18 18
982.3 13 13
984.3 13 13
986.1 13 13
989.1 14 14
990.7 14 14
992.4 16 16
996.0 13 13
1001.0 13 13
1005.0 13 13
1010.0 20 20
1012.4 49 49
1013.5 24 24
1018.4 12 12
1021.5 12 12
1023.1 13 13
1025.1 14 14
1029.3 13 13
1033.7 12 12
1035.0 12 12
1037.3 13 13
1039.6 1 1
1040.9 13 13
1043.5 15 15
1046.0 10 10
1050.5 12 12
1054.3 13 13
1056.0 10 10
1058.0 9 9
1060.0 10 10
1062.9 12 12
1064.0 8 8
1065.0 11 11
1067.0 10 10
1069.5 15 15
1073.4 14 14
1076.0 10 10
1079.4 10 10
1083.2 12 12
1086.5 12 12
1089.6 10 10
1095.9 10 10
1100.8 12 12
1103.0 17 17
1105.0 42 42
1106.0 22 22
1111.0 11 11
1114.0 9 9
1116.8 13 13
1119.4 11 11
1122.0 7 7
1123.7 11 11
1127.0 7 7
1130.6 12 12
1133.9 13 13
1137.2 11 11
1143.0 10 10
1145.7 12 12
1149.0 10 10
1151.0 10 10
1153.0 10 10
1155.0 8 8
1158.6 13 13
1160.7 15 15
1162.0 9 9
1165.2 14 14
1167.0 9 9
1170.0 9 9
1173.9 13 13
1176.4 13 13
1178.9 13 13
1183.2 10 10
1187.3 10 10
1191.4 10 10
1193.1 18 18
1196.2 37 37
1200.0 9 9
1204.3 11 11
1206.0 9 9
1209.1 10 10
1211.7 9 9
1214.5 9 9
1218.8 9 9
1224.4 9 9
1226.4 13 13
1228.9 9 9
1233.0 11 11
1238.3 12 12
1241.0 9 9
1243.0 9 9
1248.0 9 9
1250.3 9 9
1252.1 12 12
1256.0 10 10
1260.0 9 9
1264.0 9 9
1267.1 9 9
1269.2 10 10
1272.3 9 9
1276.0 9 9
1278.0 9 9
1282.1 9 9
1286.5 10 10
1288.3 18 18
1291.2 9 9
1294.8 9 9
1300.3 13 13
1301.0 166 166
1302.0 134 134
1303.0 64 64
1304.0 25 25
1306.0 12 12
1312.3 10 10
1315.5 19 19
1319.0 9 9
1323.5 9 9
1328.5 9 9
1331.0 9 9
1336.0 8 8
1338.0 9 9
1341.0 9 9
1345.5 8 8
1348.3 8 8
1353.3 8 8
1355.8 8 8
1358.1 8 8
1361.9 11 11
1365.2 9 9
1370.0 9 9
1374.4 10 10
1376.4 9 9
1380.0 13 13
1382.0 10 10
1385.5 10 10
1390.6 12 12
1395.7 9 9
1401.0 9 9
1404.5 9 9
1407.7 9 9
1412.2 9 9
1416.4 9 9
1420.0 9 9
1426.1 9 9
1429.0 8 8
1432.0 9 9
1436.8 9 9
1441.0 9 9
1442.5 9 9
1446.5 9 9
1450.0 9 9
1453.0 9 9
1456.0 9 9
1459.0 9 9
1462.0 8 8
1466.0 9 9
1469.0 8 8
1471.5 10 10
1474.0 9 9
1476.0 8 8
1479.3 9 9
1482.0 9 9
1485.0 9 9
1488.0 9 9
1491.0 9 9
1494.0 9 9
1500.0 9 9
1504.3 9 9
1510.4 9 9
1513.0 9 9
1516.9 9 9
1521.0 8 8
1526.0 10 10
1530.0 9 9
1533.0 9 9
1536.0 6 6
1539.0 8 8
1542.0 9 9
1545.0 9 9
1548.0 9 9
1551.0 9 9
1554.0 8 8
1557.0 8 8
1560.0 9 9
1565.0 10 10
1568.0 8 8
1572.5 9 9
1576.5 9 9
1580.0 9 9
1583.0 9 9
1587.0 10 10
1589.0 9 9
1591.0 6 6
1593.7 9 9
1597.0 8 8
1601.0 9 9
1602.0 8 8
1608.0 9 9
1611.0 9 9
1614.0 9 9
1617.0 9 9
1619.0 7 7
1621.9 10 10
1624.7 9 9
1627.0 9 9
1630.0 9 9
1633.0 8 8
1636.0 9 9
1640.7 9 9
1645.4 9 9
1649.0 9 9
1653.0 9 9
1657.4 10 10
1660.4 9 9
1662.2 9 9
1665.0 9 9
1668.0 9 9
1671.0 9 9
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1677.0 9 9
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1692.0 9 9
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1698.0 9 9
1701.0 8 8
1704.0 8 8
1707.6 9 9
1711.0 9 9
1713.0 9 9
1715.2 9 9
1720.0 9 9
1723.6 9 9
1726.0 8 8
1729.0 9 9
1732.0 9 9
1735.0 9 9
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1745.9 10 10
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1751.0 9 9
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1758.0 10 10
1759.8 9 9
1764.0 9 9
1766.5 10 10
1771.5 9 9
1775.8 9 9
1779.8 9 9
1784.5 9 9
1786.3 9 9
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1791.0 9 9
1794.0 8 8
1796.0 8 8
1799.3 10 10
1802.0 8 8
1805.0 9 9
1808.0 9 9
1811.0 9 9
1814.0 8 8
1817.0 9 9
1820.0 9 9
1823.0 9 9
1826.0 9 9
1829.0 7 7
1831.0 9 9
1834.0 9 9
1837.0 9 9
1840.0 9 9
1843.0 9 9
1846.0 7 7
1847.0 9 9
1851.0 8 8
1852.0 8 8
1855.0 9 9
1858.0 8 8
1861.0 7 7
1864.0 9 9
1867.0 8 8
1870.0 9 9
1875.0 9 9
1878.0 9 9
1881.0 8 8
1884.0 8 8
1887.0 9 9
1890.0 7 7
1893.0 9 9
1896.0 7 7
1900.0 9 9
1903.0 7 7
1906.0 9 9
1909.0 7 7
1911.0 9 9
1914.0 8 8
1917.0 9 9
1920.0 7 7
1923.0 7 7
1926.0 7 7
1929.0 7 7
1931.0 7 7
1933.0 7 7
1937.0 7 7
1940.0 7 7
1943.0 7 7
1945.0 9 9
1948.8 7 7
1952.0 7 7
1955.0 8 8
1958.0 8 8
1961.0 7 7
1964.0 8 8
1967.0 7 7
1970.0 7 7
1973.0 7 7
1976.0 7 7
1979.6 8 8
1981.0 8 8
1984.0 7 7
1987.0 7 7
1990.0 7 7
1993.0 7 7
1996.0 7 7
1999.0 7 7
//
