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
  1674.0 9 9
  1677.0 9 9
  1680.0 9 9
  1683.0 9 9
  1686.0 9 9
  1689.0 9 9
  1692.0 9 9
  1695.0 9 9
  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
  1739.0 9 9
  1742.0 9 9
  1745.9 10 10
  1749.0 10 10
  1751.0 9 9
  1754.0 9 9
  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
  1788.5 9 9
  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
//