MassBank Record: UO000017



 H-shaped caldarchaeol; FAB-B; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UO000017
RECORD_TITLE: H-shaped caldarchaeol; 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$NAME: H-shaped caldarchaeol CH$COMPOUND_CLASS: Glycerolipids; Diradylglycerols; Di-glycerol tetraethers CH$FORMULA: C86H170O6 CH$EXACT_MASS: 1299.29974 CH$SMILES: C(C2C)COC(COCCC(CCCC(CCCC(C)CCCC(C1)CC(CCC(C)CCCC(CCC2)C)C(C)CCC(C)CCCC(CCCC(CCCC(CCOCC(CO)OCCC(CCCC(C)CCCC(CCCC(C)C1)C)C)C)C)C)C)C)CO CH$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
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 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