MassBank Record: MSBNK-UOEH-UO000019
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
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585.3 337 337
586.0 301 301
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590.4 255 255
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592.6 233 233
594.0 284 284
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597.7 251 251
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600.5 317 317
601.0 301 301
602.4 249 249
604.5 328 328
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608.5 305 305
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617.8 284 284
619.6 323 323
620.0 291 291
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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
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634.9 213 213
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668.3 164 164
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671.9 228 228
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703.2 173 173
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710.2 193 193
712.6 211 211
714.5 129 129
715.6 180 180
718.7 152 152
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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
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760.6 192 192
762.3 169 169
764.2 126 126
765.5 144 144
767.4 163 163
769.5 48 48
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775.9 132 132
777.9 133 133
781.8 144 144
782.9 44 44
784.9 162 162
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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
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825.8 172 172
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828.9 162 162
830.8 145 145
832.1 100 100
833.5 130 130
835.0 105 105
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838.2 106 106
840.9 145 145
842.2 196 196
844.0 206 206
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846.6 145 145
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851.5 90 90
853.3 131 131
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856.3 115 115
858.4 90 90
860.0 133 133
861.0 110 110
862.5 100 100
863.2 134 134
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872.4 78 78
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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
890.4 108 108
891.3 98 98
892.6 113 113
894.0 106 106
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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
911.5 104 104
912.5 93 93
914.5 109 109
915.7 73 73
916.7 95 95
919.2 132 132
920.0 57 57
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923.6 56 56
924.6 100 100
925.0 89 89
926.9 71 71
928.0 103 103
930.5 126 126
932.6 44 44
933.6 90 90
935.6 83 83
937.9 113 113
940.3 110 110
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967.1 73 73
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1490.8 23 23
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1495.8 35 35
1497.7 25 25
//