ACCESSION: MSBNK-UOEH-UO000016
RECORD_TITLE: Cytidine-diphospho-(2,3-di-O-phytanyl-sn-glycerol); FAB-B; MS
DATE: 2016.01.19 (Created 2009.06.03, modified 2011.05.06)
AUTHORS: Hiroyuki Morii, Department of Environmental Management, School of Health Sciences, University of Occupational and Environmental Health
LICENSE: CC BY-SA
PUBLICATION: Morii, H.,Nishihara, M. and Koga, Y. 2000. CTP:2,3-di-O-geranylgeranyl-sn-glycero-1-phosphate cytidyltransferase in the Methanogenic Archaeon Methanothermobacter thermoautotrophicus. J Biol Chem. 275 : 36568-36574

CH$NAME: Cytidine-diphospho-(2,3-di-O-phytanyl-sn-glycerol)
CH$NAME: cytidine-diphospho-(2,3-di-O-3',7',11',15'-tetramethylhexadecyl)-sn-glycerol
CH$NAME: CDP-archaeol
CH$COMPOUND_CLASS: Glycerophospholipids; CDP-Glycerols
CH$FORMULA: C₅₂H₁₀₁N₃O₁₃P₂
CH$EXACT_MASS: 1037.68096
CH$SMILES: C[C@H](CCC[C@H](C)CCCC(C)C)CCC[C@@H](C)CCOCC(COP(=O)(O)OP(=O)(O)OC[C@@H]1C(C([C@@H](O1)N2C=CC(=NC2=O)N)O)O)OCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C
CH$IUPAC: InChI=1S/C52H101N3O13P2/c1-38(2)17-11-19-40(5)21-13-23-42(7)25-15-27-44(9)30-33-63-35-46(64-34-31-45(10)28-16-26-43(8)24-14-22-41(6)20-12-18-39(3)4)36-65-69(59,60)68-70(61,62)66-37-47-49(56)50(57)51(67-47)55-32-29-48(53)54-52(55)58/h29,32,38-47,49-51,56-57H,11-28,30-31,33-37H2,1-10H3,(H,59,60)(H,61,62)(H2,53,54,58)/t40-,41+,42-,43+,44-,45+,46?,47-,49?,50?,51-/m1/s1
CH$LINK: CAS 330199-57-0
CH$LINK: LIPIDBANK EEL0206
CH$LINK: INCHIKEY JXITWCJAPKTFER-MEZXXFGESA-N
CH$LINK: PUBCHEM CID:137628427

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 plus NaI

MS$FOCUSED_ION: ION_TYPE [M+Na]+

PK$SPLASH: splash10-03e9-9000000036-1c2de58236acbf71bbc3
PK$NUM_PEAK: 251
PK$PEAK: m/z int. rel.int.
  850.0 70 70
  850.8 101 101
  851.9 91 91
  852.9 156 156
  853.9 93 93
  854.9 108 108
  855.9 90 90
  856.9 143 143
  857.9 47 47
  858.8 97 97
  860.0 332 332
  860.8 145 145
  861.9 47 47
  862.9 70 70
  863.8 96 96
  864.9 70 70
  865.8 84 84
  866.9 78 78
  867.9 49 49
  868.9 79 79
  869.9 72 72
  870.9 82 82
  871.9 101 101
  872.9 87 87
  873.9 65 65
  875.0 38 38
  875.9 98 98
  876.9 46 46
  878.0 104 104
  878.9 68 68
  880.0 127 127
  880.9 85 85
  882.0 127 127
  883.0 80 80
  884.0 59 59
  884.9 90 90
  886.0 77 77
  887.0 45 45
  888.0 100 100
  888.9 76 76
  890.0 69 69
  891.1 65 65
  892.0 115 115
  893.0 70 70
  893.9 74 74
  895.0 60 60
  896.0 91 91
  897.0 55 55
  897.9 75 75
  898.9 70 70
  900.0 55 55
  900.9 87 87
  902.0 77 77
  902.9 74 74
  904.0 82 82
  905.0 55 55
  906.0 76 76
  906.9 97 97
  907.9 82 82
  909.0 72 72
  910.0 62 62
  910.9 89 89
  912.0 55 55
  913.0 78 78
  914.0 61 61
  915.0 72 72
  916.0 99 99
  917.0 82 82
  918.0 74 74
  919.0 70 70
  920.0 86 86
  921.0 51 51
  922.0 94 94
  922.9 62 62
  924.0 186 186
  924.9 100 100
  926.0 63 63
  927.0 84 84
  928.0 94 94
  928.9 73 73
  930.0 81 81
  931.0 44 44
  932.0 82 82
  933.0 54 54
  933.9 105 105
  935.0 89 89
  936.0 89 89
  937.0 67 67
  937.9 72 72
  939.0 77 77
  940.0 60 60
  941.0 58 58
  942.0 69 69
  943.0 84 84
  944.0 58 58
  945.0 126 126
  945.9 95 95
  947.0 82 82
  948.0 93 93
  949.0 92 92
  949.9 101 101
  951.0 90 90
  952.0 78 78
  953.0 86 86
  953.9 65 65
  954.9 73 73
  956.0 65 65
  957.0 51 51
  958.0 63 63
  958.9 62 62
  960.0 64 64
  961.0 76 76
  961.9 88 88
  962.9 61 61
  963.9 75 75
  965.0 70 70
  965.9 68 68
  966.9 66 66
  968.9 84 84
  970.0 62 62
  970.9 96 96
  972.0 124 124
  973.0 85 85
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  975.0 81 81
  975.9 113 113
  977.0 51 51
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  987.0 81 81
  988.0 61 61
  989.0 65 65
  989.9 45 45
  991.0 58 58
  992.0 71 71
  992.9 54 54
  993.9 81 81
  995.0 60 60
  996.0 75 75
  997.0 68 68
  997.9 68 68
  998.9 62 62
  1000.0 59 59
  1001.0 60 60
  1002.0 53 53
  1003.1 58 58
  1004.1 71 71
  1005.0 66 66
  1006.0 46 46
  1006.9 53 53
  1008.1 50 50
  1009.1 85 85
  1010.0 59 59
  1011.0 82 82
  1012.1 53 53
  1013.0 75 75
  1014.0 106 106
  1014.9 85 85
  1016.0 80 80
  1017.0 65 65
  1018.0 38 38
  1019.0 59 59
  1019.9 69 69
  1021.0 79 79
  1022.0 55 55
  1023.0 84 84
  1023.9 55 55
  1024.9 55 55
  1026.0 61 61
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  1027.9 63 63
  1028.9 66 66
  1030.0 59 59
  1030.9 37 37
  1031.9 53 53
  1032.9 57 57
  1034.0 46 46
  1034.9 78 78
  1036.0 62 62
  1036.9 67 67
  1038.0 135 135
  1039.0 200 200
  1040.0 119 119
  1040.9 116 116
  1041.9 62 62
  1043.0 85 85
  1045.0 83 83
  1045.9 87 87
  1047.1 72 72
  1048.1 68 68
  1049.1 42 42
  1050.0 49 49
  1051.0 36 36
  1052.0 60 60
  1053.0 59 59
  1054.0 62 62
  1055.0 70 70
  1056.0 60 60
  1056.9 94 94
  1059.0 200 200
  1061.0 943 943
  1062.0 634 634
  1062.9 298 298
  1063.9 111 111
  1064.9 89 89
  1065.9 71 71
  1066.8 86 86
  1067.9 94 94
  1069.0 65 65
  1070.0 74 74
  1071.0 62 62
  1071.9 65 65
  1073.0 61 61
  1074.0 64 64
  1074.9 80 80
  1076.0 68 68
  1077.0 65 65
  1078.0 57 57
  1079.0 85 85
  1079.9 67 67
  1081.0 193 193
  1083.0 999 999
  1084.0 575 575
  1084.9 247 247
  1085.9 104 104
  1086.9 80 80
  1087.9 48 48
  1088.9 63 63
  1090.0 67 67
  1091.0 62 62
  1091.9 55 55
  1092.9 69 69
  1093.9 64 64
  1095.0 52 52
  1095.9 64 64
  1096.9 76 76
  1097.8 75 75
  1098.9 83 83
  1099.9 75 75
  1100.9 64 64
  1102.0 53 53
  1103.0 81 81
  1105.0 243 243
  1105.9 190 190
//