ACCESSION: MSBNK-UOEH-UO000019
RECORD_TITLE: H-shaped caldarchaeol diacetate; 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$NAME: H-shaped caldarchaeol diacetate
CH$COMPOUND_CLASS: Glycerolipids; Diradylglycerols; Di-glycerol tetraethers
CH$FORMULA: C₉₀H₁₇₄O₈
CH$EXACT_MASS: 1383.32087
CH$SMILES: CC1CCCC(CCCC(CCOC[C@H](OCCC(CCCC(CCCC(CCCC(CCC2CCCC(CCCC(CCCC(CCOC[C@H](OCCC(CCCC(CCCC(CCC(C2)C(CCC(CCC1)C)C)C)C)C)COC(=O)C)C)C)C)C)C)C)C)COC(=O)C)C)C
CH$IUPAC: InChI=1S/C90H174O8/c1-70-29-18-31-72(3)38-24-45-80(11)57-61-93-66-89(68-97-85(16)91)95-63-59-82(13)47-26-40-74(5)32-19-30-71(2)36-22-43-78(9)52-55-87-50-28-49-76(7)34-20-33-73(4)39-25-46-81(12)58-62-94-67-90(69-98-86(17)92)96-64-60-83(14)48-27-41-75(6)37-23-44-79(10)53-56-88(65-87)84(15)54-51-77(8)42-21-35-70/h70-84,87-90H,18-69H2,1-17H3/t70?,71?,72?,73?,74?,75?,76?,77?,78?,79?,80?,81?,82?,83?,84?,87?,88?,89-,90-/m0/s1
CH$LINK: INCHIKEY SJKHKARFRHWFRF-HAEWYRFDSA-N
CH$LINK: PUBCHEM CID:134766839

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$SPLASH: splash10-0v0r-1101095221-fe5ad8f01710ea37c070
PK$NUM_PEAK: 588
PK$PEAK: m/z int. rel.int.
  500.0 499 499
  501.5 374 374
  502.5 536 536
  503.5 442 442
  506.6 444 444
  507.6 440 440
  508.8 452 452
  510.0 393 393
  511.8 476 476
  513.5 518 518
  514.0 501 501
  516.0 625 625
  516.5 467 467
  517.4 519 519
  518.0 351 351
  520.0 365 365
  520.7 370 370
  522.1 469 469
  523.8 435 435
  524.6 284 284
  525.6 372 372
  526.5 305 305
  527.5 518 518
  528.5 403 403
  529.4 586 586
  530.3 461 461
  531.8 355 355
  533.3 439 439
  534.6 309 309
  535.7 356 356
  536.6 263 263
  538.7 391 391
  540.0 380 380
  541.3 328 328
  543.0 427 427
  545.0 431 431
  546.5 583 583
  547.0 403 403
  549.0 345 345
  549.5 419 419
  550.9 491 491
  552.0 300 300
  554.0 999 999
  556.7 431 431
  558.9 389 389
  560.0 374 374
  561.4 342 342
  563.6 379 379
  564.8 335 335
  566.9 348 348
  567.5 327 327
  568.8 393 393
  570.0 299 299
  571.5 394 394
  572.4 326 326
  574.5 394 394
  575.6 427 427
  576.6 291 291
  577.6 349 349
  579.2 384 384
  580.0 264 264
  581.0 252 252
  582.7 227 227
  583.4 247 247
  584.6 349 349
  585.3 337 337
  586.0 301 301
  588.5 334 334
  590.4 255 255
  591.5 378 378
  592.6 233 233
  594.0 284 284
  595.5 311 311
  596.6 248 248
  597.7 251 251
  599.5 289 289
  600.5 317 317
  601.0 301 301
  602.4 249 249
  604.5 328 328
  606.7 349 349
  607.5 280 280
  608.5 305 305
  609.0 291 291
  611.6 270 270
  612.7 233 233
  613.8 205 205
  614.5 274 274
  615.4 269 269
  616.8 228 228
  617.8 284 284
  619.6 323 323
  620.0 291 291
  621.5 318 318
  622.5 261 261
  623.5 240 240
  624.7 263 263
  625.8 215 215
  626.6 284 284
  628.4 248 248
  630.8 243 243
  631.8 227 227
  633.5 293 293
  634.9 213 213
  636.5 281 281
  637.4 255 255
  638.5 247 247
  640.3 297 297
  642.7 303 303
  643.8 224 224
  645.0 467 467
  646.5 231 231
  648.5 238 238
  649.6 211 211
  651.7 275 275
  652.2 247 247
  654.5 198 198
  655.4 244 244
  656.2 216 216
  658.4 228 228
  659.0 210 210
  660.5 265 265
  661.5 219 219
  662.7 217 217
  665.5 224 224
  667.4 260 260
  668.3 164 164
  669.8 237 237
  670.4 193 193
  671.9 228 228
  674.5 227 227
  678.4 248 248
  679.6 196 196
  680.7 246 246
  683.0 281 281
  684.0 178 178
  686.8 222 222
  687.4 196 196
  688.2 127 127
  689.9 195 195
  693.1 196 196
  695.6 261 261
  697.6 217 217
  698.5 73 73
  699.7 229 229
  701.8 201 201
  703.2 173 173
  706.6 220 220
  707.7 206 206
  709.5 242 242
  710.2 193 193
  712.6 211 211
  714.5 129 129
  715.6 180 180
  718.7 152 152
  720.0 263 263
  721.2 166 166
  722.6 184 184
  724.6 171 171
  725.2 151 151
  727.7 217 217
  729.2 161 161
  730.4 186 186
  731.6 163 163
  732.7 177 177
  734.6 180 180
  736.8 231 231
  739.4 221 221
  740.0 202 202
  741.5 140 140
  742.6 162 162
  745.7 203 203
  747.3 139 139
  749.6 164 164
  752.7 186 186
  754.4 117 117
  755.8 37 37
  756.6 179 179
  758.4 203 203
  759.4 171 171
  760.6 192 192
  762.3 169 169
  764.2 126 126
  765.5 144 144
  767.4 163 163
  769.5 48 48
  771.4 150 150
  773.8 140 140
  775.9 132 132
  777.9 133 133
  781.8 144 144
  782.9 44 44
  784.9 162 162
  787.6 151 151
  788.6 114 114
  790.8 157 157
  791.5 104 104
  792.9 158 158
  795.1 96 96
  796.6 153 153
  797.2 144 144
  798.4 144 144
  800.0 155 155
  801.7 179 179
  803.1 102 102
  805.1 184 184
  806.6 146 146
  808.9 132 132
  809.9 118 118
  810.9 166 166
  814.8 118 118
  817.8 193 193
  818.5 131 131
  821.0 162 162
  822.9 142 142
  825.8 172 172
  826.8 140 140
  828.9 162 162
  830.8 145 145
  832.1 100 100
  833.5 130 130
  835.0 105 105
  836.8 131 131
  838.2 106 106
  840.9 145 145
  842.2 196 196
  844.0 206 206
  844.9 118 118
  846.6 145 145
  849.0 142 142
  850.1 104 104
  851.5 90 90
  853.3 131 131
  855.1 146 146
  856.3 115 115
  858.4 90 90
  860.0 133 133
  861.0 110 110
  862.5 100 100
  863.2 134 134
  865.4 109 109
  866.5 104 104
  868.9 121 121
  872.4 78 78
  873.0 61 61
  873.7 95 95
  875.4 107 107
  877.2 134 134
  878.0 129 129
  879.7 107 107
  880.8 90 90
  881.8 102 102
  883.0 137 137
  886.3 91 91
  887.7 116 116
  888.7 81 81
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  894.0 106 106
  895.8 118 118
  896.6 106 106
  898.0 105 105
  899.5 123 123
  900.3 88 88
  901.7 75 75
  904.6 112 112
  905.6 77 77
  906.6 75 75
  908.5 117 117
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  915.7 73 73
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  919.2 132 132
  920.0 57 57
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  923.6 56 56
  924.6 100 100
  925.0 89 89
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  928.0 103 103
  930.5 126 126
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  940.3 110 110
  941.6 83 83
  942.7 90 90
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  946.7 104 104
  948.4 62 62
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  950.3 69 69
  953.5 111 111
  955.7 69 69
  957.2 94 94
  959.2 78 78
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  964.7 108 108
  966.1 77 77
  967.1 73 73
  968.3 60 60
  970.5 82 82
  971.5 88 88
  973.6 107 107
  976.2 96 96
  977.3 55 55
  979.2 94 94
  980.0 77 77
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  985.2 60 60
  987.3 77 77
  988.4 64 64
  990.5 106 106
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  993.8 69 69
  996.3 81 81
  997.1 29 29
  998.9 80 80
  1000.2 64 64
  1002.0 126 126
  1003.8 73 73
  1004.9 69 69
  1007.1 78 78
  1007.9 54 54
  1009.2 118 118
  1011.2 73 73
  1012.9 92 92
  1014.0 57 57
  1015.0 59 59
  1017.0 74 74
  1019.0 68 68
  1021.1 119 119
  1023.7 71 71
  1024.5 51 51
  1025.8 68 68
  1027.2 81 81
  1029.0 87 87
  1031.0 40 40
  1032.0 56 56
  1033.0 74 74
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  1038.0 53 53
  1039.1 80 80
  1040.6 69 69
  1041.4 56 56
  1042.7 62 62
  1043.6 75 75
  1044.9 93 93
  1047.6 82 82
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  1051.7 85 85
  1053.7 61 61
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  1059.7 120 120
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  1066.1 87 87
  1068.8 75 75
  1070.5 65 65
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  1075.1 86 86
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  1082.0 70 70
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  1094.5 46 46
  1095.3 57 57
  1097.4 75 75
  1100.3 71 71
  1102.0 56 56
  1103.6 86 86
  1105.3 49 49
  1108.3 71 71
  1110.0 94 94
  1111.5 82 82
  1114.6 84 84
  1116.5 77 77
  1119.3 69 69
  1122.4 75 75
  1124.3 75 75
  1127.0 77 77
  1128.0 57 57
  1129.9 93 93
  1133.1 64 64
  1136.9 90 90
  1138.8 66 66
  1140.7 60 60
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  1146.7 32 32
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  1150.0 84 84
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  1162.8 87 87
  1164.0 39 39
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  1170.0 35 35
  1170.9 52 52
  1172.7 80 80
  1176.0 36 36
  1178.0 80 80
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  1181.2 59 59
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  1184.0 123 123
  1186.0 60 60
  1187.2 66 66
  1188.5 48 48
  1191.7 48 48
  1193.8 92 92
  1195.4 52 52
  1198.0 69 69
  1199.2 59 59
  1200.2 57 57
  1202.8 56 56
  1204.9 80 80
  1205.8 63 63
  1207.0 51 51
  1208.8 100 100
  1209.5 65 65
  1210.5 40 40
  1213.0 69 69
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  1216.2 43 43
  1218.7 75 75
  1221.0 41 41
  1222.5 56 56
  1223.5 46 46
  1225.7 62 62
  1227.4 77 77
  1231.0 64 64
  1232.7 83 83
  1234.7 54 54
  1235.9 43 43
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  1300.0 55 55
  1302.6 44 44
  1306.0 75 75
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  1310.4 77 77
  1311.7 40 40
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  1317.0 82 82
  1319.0 36 36
  1319.9 84 84
  1322.1 85 85
  1323.9 83 83
  1325.0 48 48
  1328.4 55 55
  1330.9 52 52
  1333.9 69 69
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  1349.9 66 66
  1351.8 78 78
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  1367.0 69 69
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  1401.0 39 39
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  1411.2 69 69
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  1418.0 64 64
  1419.0 73 73
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  1497.7 25 25
//