MassBank Record: UO000023

Home Search Record Index Data Privacy Imprint


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

ACCESSION: UO000023
RECORD_TITLE: H-shaped caldarchaeol alcohol tetraacetate; EI-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$NAME: H-shaped caldarchaeol alcohol tetraacetate CH$COMPOUND_CLASS: Prenol Lipids CH$FORMULA: C88H170O8 CH$EXACT_MASS: 1355.28957 CH$SMILES: C(C(CC(CCCC(C)CCCC(CCCC(CCOC(C)=O)C)C)CCC(CCCC(C)CCCC(C)CCCC(C)CCOC(C)=O)C)CCC(CCCC(CCCC(C)CCOC(C)=O)C)C)(C)CCC(CCCC(CCCC(C)CCCC(C)CCOC(C)=O)C)C CH$IUPAC: InChI=1S/C88H170O8/c1-68(31-20-33-70(3)40-26-47-78(11)59-63-93-83(16)89)37-23-44-75(8)53-56-82(15)88(58-55-77(10)46-25-39-73(6)43-29-50-81(14)62-66-96-86(19)92)67-87(52-30-51-74(7)36-22-35-72(5)42-28-49-80(13)61-65-95-85(18)91)57-54-76(9)45-24-38-69(2)32-21-34-71(4)41-27-48-79(12)60-64-94-84(17)90/h68-82,87-88H,20-67H2,1-19H3 CH$LINK: INCHIKEY KPJQHWSCXRGXAB-UHFFFAOYSA-N CH$LINK: PUBCHEM CID:132993934
AC$INSTRUMENT: JEOL AX-505HA AC$INSTRUMENT_TYPE: EI-B AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: ION_TYPE [M]+
PK$SPLASH: splash10-004j-2094004000-5f0694f9a56e6ba9affe PK$NUM_PEAK: 130 PK$PEAK: m/z int. rel.int. 263.0000 217.81 189 264.0000 130.50 113 265.0000 179.62 156 266.0000 80.92 70 267.0000 131.35 114 269.0000 122.19 106 277.0000 165.81 144 278.0000 1035.80 897 279.0000 401.26 348 280.0000 414.86 359 281.0000 181.65 157 283.0000 93.21 81 291.0000 128.10 111 292.0000 197.81 171 293.0000 137.93 120 294.0000 116.84 101 295.0000 99.56 86 297.0000 89.57 78 298.0000 88.12 76 305.0000 107.87 93 307.0000 81.07 70 319.0000 141.28 122 320.0000 127.99 111 321.0000 103.83 90 325.0000 86.41 75 333.0000 110.72 96 334.0000 189.92 165 335.0000 103.59 90 336.0000 175.41 152 337.0000 90.51 78 339.0000 310.19 269 340.0000 105.12 91 347.0000 105.17 91 348.0000 107.95 94 353.0000 82.87 72 361.0000 101.36 88 367.0000 80.60 70 368.0000 132.29 115 375.0000 88.39 77 389.0000 101.93 88 403.0000 87.84 76 417.0000 81.33 70 543.0000 135.34 117 544.0000 95.57 83 556.0000 107.43 93 557.0000 158.52 137 558.0000 310.63 269 559.0000 152.95 133 571.0000 80.15 69 601.0000 115.12 100 615.0000 110.11 95 616.0000 548.66 475 617.0000 266.55 231 618.0000 156.65 136 629.0000 88.84 77 630.0000 94.96 82 663.0000 388.88 337 664.0000 219.31 190 675.0000 86.10 75 676.0000 693.61 601 677.0000 1080.99 937 678.0000 629.71 546 679.0000 175.52 152 691.0000 337.31 292 692.0000 183.10 159 693.0000 80.14 69 881.0000 80.97 70 896.0000 164.59 143 897.0000 111.47 97 954.0000 118.08 102 955.0000 124.29 108 956.0000 128.90 112 957.0000 152.54 132 958.0000 85.45 74 997.0000 88.34 77 998.0000 101.94 88 1001.0000 208.65 181 1002.0000 161.40 140 1015.0000 261.59 227 1016.0000 193.51 168 1029.0000 149.70 130 1030.0000 113.01 98 1057.0000 227.50 197 1058.0000 211.79 183 1059.0000 97.89 85 1071.0000 373.92 324 1072.0000 291.97 253 1073.0000 122.23 106 1099.0000 156.99 136 1100.0000 137.32 119 1113.0000 84.50 73 1141.0000 119.66 104 1142.0000 102.62 89 1169.0000 105.88 92 1170.0000 98.70 86 1174.0000 134.92 117 1175.0000 111.19 96 1211.0000 98.75 86 1212.0000 85.91 74 1232.0000 94.79 82 1233.0000 122.03 106 1234.0000 733.11 635 1235.0000 660.51 572 1236.0000 320.61 278 1237.0000 118.08 102 1239.0000 98.30 85 1240.0000 85.13 74 1248.0000 121.03 105 1249.0000 118.50 103 1250.0000 87.90 76 1251.0000 86.77 75 1252.0000 80.31 70 1267.0000 92.21 80 1292.0000 167.36 145 1294.0000 1153.04 999 1295.0000 1136.14 984 1296.0000 920.70 798 1297.0000 314.19 272 1298.0000 88.39 77 1308.0000 319.99 277 1309.0000 304.16 264 1310.0000 178.58 155 1311.0000 151.86 132 1312.0000 104.34 90 1354.0000 505.87 438 1355.0000 508.25 440 1356.0000 272.55 236 1357.0000 102.59 89 1368.0000 128.77 112 1369.0000 124.56 108 //