ACCESSION: MSBNK-UOEH-UO000017
RECORD_TITLE: H-shaped caldarchaeol; 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$NAME: H-shaped caldarchaeol
CH$COMPOUND_CLASS: Glycerolipids; Diradylglycerols; Di-glycerol tetraethers
CH$FORMULA: C₈₆H₁₇₀O₆
CH$EXACT_MASS: 1299.29974
CH$SMILES: CC1CCCC(CCCC(CCOC[C@H](OCCC(CCCC(CCCC(CCCC(CCC2CCCC(CCCC(CCCC(CCOC[C@H](OCCC(CCCC(CCCC(CCC(C2)C(CCC(CCC1)C)C)C)C)C)CO)C)C)C)C)C)C)C)CO)C)C
CH$IUPAC: InChI=1S/C86H170O6/c1-68-27-16-29-70(3)36-22-43-78(11)55-59-89-66-85(64-87)91-61-57-80(13)45-24-38-72(5)30-17-28-69(2)34-20-41-76(9)50-53-83-48-26-47-74(7)32-18-31-71(4)37-23-44-79(12)56-60-90-67-86(65-88)92-62-58-81(14)46-25-39-73(6)35-21-42-77(10)51-54-84(63-83)82(15)52-49-75(8)40-19-33-68/h68-88H,16-67H2,1-15H3/t68?,69?,70?,71?,72?,73?,74?,75?,76?,77?,78?,79?,80?,81?,82?,83?,84?,85-,86-/m1/s1
CH$LINK: LIPIDBANK EEL0141
CH$LINK: INCHIKEY GNMPGYYYIIQYJX-IJKJLLFGSA-N
CH$LINK: PUBCHEM CID:134733045

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$SPLASH: splash10-0udj-1149532211-6a18158dcc6bbc026990
PK$NUM_PEAK: 404
PK$PEAK: m/z int. rel.int.
  301.0 121 121
  302.0 184 184
  303.0 157 157
  304.0 117 117
  305.0 63 63
  306.6 292 292
  307.0 24 24
  309.0 143 143
  310.6 150 150
  312.0 132 132
  313.0 66 66
  314.5 116 116
  316.3 137 137
  318.8 87 87
  320.0 39 39
  320.7 167 167
  322.3 194 194
  323.0 71 71
  324.6 100 100
  326.5 134 134
  327.0 110 110
  328.8 131 131
  329.5 95 95
  330.0 141 141
  331.0 47 47
  333.0 59 59
  334.3 171 171
  336.6 100 100
  338.1 72 72
  340.8 138 138
  342.0 115 115
  343.0 67 67
  343.5 141 141
  344.7 188 188
  346.3 107 107
  347.6 113 113
  348.5 96 96
  349.7 137 137
  350.0 58 58
  352.6 115 115
  353.5 62 62
  354.6 126 126
  356.7 68 68
  357.0 36 36
  358.6 78 78
  362.3 268 268
  365.0 311 311
  366.4 108 108
  369.0 412 412
  370.6 65 65
  372.2 131 131
  375.5 104 104
  378.2 111 111
  380.5 88 88
  382.6 108 108
  384.4 68 68
  386.9 38 38
  388.8 114 114
  390.4 61 61
  393.5 114 114
  395.0 95 95
  396.0 42 42
  396.4 128 128
  398.7 55 55
  400.6 171 171
  401.0 95 95
  403.7 62 62
  405.5 72 72
  407.0 30 30
  408.2 118 118
  411.9 124 124
  413.2 134 134
  415.7 59 59
  417.3 132 132
  419.0 82 82
  420.4 53 53
  423.3 165 165
  426.4 45 45
  428.0 141 141
  429.0 371 371
  431.0 145 145
  435.0 43 43
  436.0 75 75
  437.0 57 57
  438.0 104 104
  439.2 137 137
  441.0 104 104
  442.8 66 66
  447.0 66 66
  447.7 100 100
  450.2 158 158
  452.0 100 100
  453.0 48 48
  454.0 77 77
  455.4 101 101
  457.0 48 48
  458.2 136 136
  460.3 193 193
  462.3 134 134
  465.5 67 67
  467.4 87 87
  468.4 103 103
  471.0 48 48
  472.2 123 123
  474.0 107 107
  475.0 90 90
  477.4 65 65
  480.5 166 166
  482.4 175 175
  484.0 56 56
  485.4 194 194
  486.8 29 29
  489.1 106 106
  490.6 175 175
  492.0 84 84
  493.0 58 58
  495.6 118 118
  497.0 44 44
  499.6 51 51
  502.5 93 93
  504.8 101 101
  506.6 113 113
  508.7 148 148
  511.0 27 27
  512.6 176 176
  514.3 110 110
  516.7 107 107
  518.4 58 58
  518.8 91 91
  520.7 128 128
  523.8 29 29
  524.8 79 79
  527.9 94 94
  530.2 118 118
  532.4 206 206
  534.5 113 113
  535.5 61 61
  538.4 25 25
  541.1 132 132
  544.6 73 73
  546.3 97 97
  547.5 62 62
  550.0 151 151
  551.7 63 63
  553.1 155 155
  555.4 56 56
  558.3 54 54
  560.0 81 81
  560.4 100 100
  563.0 217 217
  564.6 77 77
  566.5 154 154
  567.3 122 122
  569.8 58 58
  572.3 50 50
  577.3 174 174
  578.0 51 51
  579.0 80 80
  580.4 139 139
  585.6 151 151
  586.5 52 52
  588.8 45 45
  597.9 92 92
  600.0 24 24
  602.7 118 118
  605.6 128 128
  608.5 143 143
  610.2 75 75
  611.6 99 99
  617.6 73 73
  618.5 118 118
  619.5 59 59
  620.5 149 149
  624.0 59 59
  625.0 79 79
  625.7 108 108
  629.3 122 122
  631.0 100 100
  632.0 53 53
  632.6 63 63
  636.3 70 70
  637.3 118 118
  640.7 93 93
  642.5 124 124
  644.4 75 75
  645.4 92 92
  648.5 48 48
  649.8 83 83
  654.8 113 113
  656.0 81 81
  658.9 76 76
  662.6 48 48
  663.6 100 100
  666.7 100 100
  669.4 57 57
  672.0 80 80
  673.6 154 154
  679.5 97 97
  682.9 53 53
  684.5 105 105
  685.7 26 26
  686.6 77 77
  700.0 56 56
  701.5 45 45
  704.6 129 129
  707.0 174 174
  709.8 96 96
  718.0 36 36
  718.5 113 113
  724.7 36 36
  729.7 64 64
  733.0 135 135
  734.9 44 44
  736.5 82 82
  737.6 152 152
  738.6 73 73
  742.7 89 89
  744.6 106 106
  748.5 140 140
  753.5 169 169
  756.6 121 121
  762.4 135 135
  767.4 151 151
  772.0 43 43
  772.7 77 77
  774.4 106 106
  777.9 45 45
  780.6 81 81
  782.0 202 202
  787.6 95 95
  792.4 77 77
  795.2 177 177
  797.5 42 42
  803.3 75 75
  806.4 78 78
  807.0 45 45
  809.3 146 146
  812.0 157 157
  818.0 26 26
  818.3 149 149
  819.5 36 36
  822.4 120 120
  829.9 103 103
  834.4 66 66
  837.6 134 134
  840.0 48 48
  841.0 91 91
  842.0 235 235
  843.0 58 58
  847.7 68 68
  849.8 97 97
  852.7 150 150
  863.0 87 87
  875.4 126 126
  880.6 69 69
  881.4 87 87
  891.7 99 99
  892.6 61 61
  898.1 110 110
  899.8 113 113
  909.0 40 40
  919.0 204 204
  925.6 112 112
  937.5 165 165
  944.6 146 146
  950.8 91 91
  954.5 58 58
  958.1 81 81
  961.8 90 90
  963.6 153 153
  964.3 45 45
  982.9 90 90
  985.7 83 83
  987.6 134 134
  989.7 106 106
  992.6 154 154
  1003.3 27 27
  1009.6 118 118
  1016.7 108 108
  1025.6 54 54
  1026.3 42 42
  1030.8 48 48
  1032.5 90 90
  1035.8 97 97
  1041.7 75 75
  1045.8 157 157
  1056.5 123 123
  1064.0 179 179
  1064.5 91 91
  1067.8 96 96
  1077.6 54 54
  1085.7 94 94
  1086.9 98 98
  1089.8 99 99
  1092.9 56 56
  1096.5 59 59
  1108.6 69 69
  1113.0 254 254
  1114.3 52 52
  1120.7 174 174
  1126.6 87 87
  1129.3 146 146
  1134.0 129 129
  1135.0 115 115
  1139.5 144 144
  1141.2 46 46
  1143.4 30 30
  1146.3 192 192
  1153.0 111 111
  1154.2 146 146
  1157.9 161 161
  1162.3 121 121
  1165.4 58 58
  1168.3 55 55
  1169.6 55 55
  1172.5 76 76
  1188.8 33 33
  1191.7 115 115
  1201.0 147 147
  1202.7 208 208
  1206.8 147 147
  1217.6 157 157
  1224.4 124 124
  1232.6 31 31
  1234.8 112 112
  1237.7 43 43
  1238.3 27 27
  1241.4 115 115
  1243.4 94 94
  1251.5 118 118
  1253.1 35 35
  1256.7 110 110
  1259.0 44 44
  1260.3 146 146
  1261.5 127 127
  1263.6 136 136
  1265.0 90 90
  1266.5 122 122
  1268.2 134 134
  1269.0 113 113
  1270.5 181 181
  1271.8 184 184
  1273.0 113 113
  1278.0 85 85
  1278.9 126 126
  1280.3 234 234
  1281.8 133 133
  1284.0 100 100
  1284.5 126 126
  1286.6 134 134
  1289.1 57 57
  1291.4 67 67
  1292.0 75 75
  1293.9 45 45
  1295.0 233 233
  1296.2 170 170
  1298.0 300 300
  1299.0 999 999
  1300.0 951 951
  1301.2 503 503
  1302.4 87 87
  1303.0 137 137
  1305.3 90 90
  1311.0 30 30
  1311.9 231 231
  1313.0 218 218
  1314.2 310 310
  1315.5 183 183
  1316.4 54 54
  1319.0 71 71
  1324.0 98 98
  1325.5 212 212
  1327.1 73 73
  1332.4 90 90
  1337.4 111 111
  1341.1 97 97
  1354.1 89 89
  1355.8 48 48
  1358.6 147 147
  1362.1 147 147
  1372.8 118 118
  1374.1 33 33
  1376.3 211 211
  1377.0 73 73
  1381.9 126 126
  1384.8 126 126
  1388.9 105 105
  1391.2 162 162
  1397.1 120 120
  1416.0 134 134
  1420.9 61 61
  1424.0 98 98
  1425.0 142 142
  1427.0 66 66
  1429.9 93 93
  1431.0 48 48
  1437.9 91 91
  1442.0 147 147
  1453.9 82 82
  1468.2 115 115
  1470.7 139 139
  1472.0 128 128
  1489.3 53 53
  1492.6 101 101
//