MassBank Record: MSBNK-UOEH-UO000017
ACCESSION: MSBNK-UOEH-UO000017
RECORD_TITLE: H-shaped caldarchaeol; 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$NAME: H-shaped caldarchaeol
CH$COMPOUND_CLASS: Glycerolipids; Diradylglycerols; Di-glycerol tetraethers
CH$FORMULA: C86H170O6
CH$EXACT_MASS: 1299.29974
CH$SMILES: CC1CCCC(CCCC(CCOC[C@H](OCCC(CCCC(CCCC(CCCC(CCC2CCCC(CCCC(CCCC(CCOC[C@H](OCCC(CCCC(CCCC(CCC(C2)C(CCC(CCC1)C)C)C)C)C)CO)C)C)C)C)C)C)C)CO)C)C
CH$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
CH$LINK: PUBCHEM
CID:134733045
AC$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 54
1319.0 71 71
1324.0 98 98
1325.5 212 212
1327.1 73 73
1332.4 90 90
1337.4 111 111
1341.1 97 97
1354.1 89 89
1355.8 48 48
1358.6 147 147
1362.1 147 147
1372.8 118 118
1374.1 33 33
1376.3 211 211
1377.0 73 73
1381.9 126 126
1384.8 126 126
1388.9 105 105
1391.2 162 162
1397.1 120 120
1416.0 134 134
1420.9 61 61
1424.0 98 98
1425.0 142 142
1427.0 66 66
1429.9 93 93
1431.0 48 48
1437.9 91 91
1442.0 147 147
1453.9 82 82
1468.2 115 115
1470.7 139 139
1472.0 128 128
1489.3 53 53
1492.6 101 101
//
system version 2.2.8-SNAPSHOT