ACCESSION: MSBNK-UOEH-UO000023
RECORD_TITLE: H-shaped caldarchaeol alcohol tetraacetate; EI-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$NAME: H-shaped caldarchaeol alcohol tetraacetate
CH$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
//