ACCESSION: MSBNK-UOEH-UO000009
RECORD_TITLE: (R)-2,3-di-O-geranylgeranylglycerol; 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$NAME: (R)-2,3-di-O-geranylgeranylglycerol
CH$NAME: 2,3-di-O-geranylgeranyl-sn-glycerol
CH$NAME: 2,3-di-O-(3',7',11',15'-tetramethyl-2',6',10',14'-tetraenyl)-sn-glycerol
CH$NAME: unsaturated archaeol
CH$COMPOUND_CLASS: Glycerolipids; Diradylglycerols
CH$FORMULA: C₄₃H₇₂O₃
CH$EXACT_MASS: 636.54815
CH$SMILES: CC(=CCC/C(=C/CC/C(=C/CC/C(=C/COC[C@@H](CO)OC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)/C)/C)/C)C
CH$IUPAC: InChI=1S/C43H72O3/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-45-34-43(33-44)46-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h17-18,21-22,25-26,29-30,43-44H,11-16,19-20,23-24,27-28,31-34H2,1-10H3/b37-21+,38-22+,39-25+,40-26+,41-29+,42-30+/t43-/m1/s1
CH$LINK: CAS 153971-42-7
CH$LINK: LIPIDBANK EEL0216
CH$LINK: INCHIKEY XMJTYEFKPRULHO-RWKMEJASSA-N
CH$LINK: PUBCHEM CID:14556937

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 m-nitrobenzyl alcohol

MS$FOCUSED_ION: ION_TYPE [M+H]+

PK$SPLASH: splash10-06re-0000089000-ce572f77ee2d9bb09c3f
PK$NUM_PEAK: 156
PK$PEAK: m/z int. rel.int.
  512.0 139 139
  513.0 130 130
  514.1 131 131
  515.0 104 104
  516.0 116 116
  517.0 130 130
  517.9 130 130
  518.9 108 108
  519.9 89 89
  521.0 346 346
  521.9 156 156
  523.0 169 169
  523.9 89 89
  525.0 78 78
  526.0 85 85
  526.9 97 97
  527.9 92 92
  529.0 123 123
  530.0 97 97
  530.9 136 136
  532.9 54 54
  533.9 101 101
  534.9 116 116
  536.0 100 100
  537.0 103 103
  537.9 82 82
  538.9 159 159
  540.0 83 83
  541.0 217 217
  542.0 152 152
  543.0 999 999
  544.0 579 579
  545.0 999 999
  545.9 999 999
  547.0 322 322
  549.0 82 82
  551.0 107 107
  552.0 100 100
  553.0 87 87
  554.0 115 115
  555.0 99 99
  557.0 137 137
  557.9 63 63
  559.0 110 110
  560.0 108 108
  561.0 88 88
  562.9 109 109
  564.9 129 129
  565.9 91 91
  566.9 112 112
  568.0 88 88
  569.0 67 67
  570.0 69 69
  572.0 59 59
  574.1 62 62
  574.9 88 88
  576.0 69 69
  578.0 98 98
  579.0 98 98
  580.0 87 87
  582.0 70 70
  582.9 52 52
  584.0 54 54
  585.0 50 50
  585.9 61 61
  586.9 79 79
  588.0 61 61
  589.0 209 209
  589.9 168 168
  590.9 129 129
  593.0 64 64
  594.0 64 64
  595.0 69 69
  596.0 81 81
  596.9 84 84
  598.9 97 97
  599.9 62 62
  602.0 65 65
  602.9 65 65
  604.9 95 95
  607.0 97 97
  608.0 55 55
  609.0 93 93
  612.0 71 71
  612.9 72 72
  614.0 80 80
  616.0 73 73
  617.0 72 72
  618.0 71 71
  619.0 115 115
  620.0 125 125
  621.0 86 86
  621.9 63 63
  624.0 55 55
  625.0 74 74
  627.0 64 64
  629.0 67 67
  631.0 98 98
  632.0 135 135
  633.0 375 375
  633.9 284 284
  635.0 681 681
  635.9 383 383
  637.0 297 297
  638.0 166 166
  640.0 56 56
  641.0 67 67
  642.0 57 57
  643.0 72 72
  644.0 77 77
  645.0 91 91
  646.0 98 98
  647.0 106 106
  648.0 119 119
  649.0 121 121
  650.0 223 223
  651.0 107 107
  651.9 162 162
  653.0 56 56
  654.0 77 77
  655.0 77 77
  656.0 84 84
  657.0 384 384
  658.0 324 324
  659.0 997 997
  660.0 996 996
  661.0 567 567
  662.0 235 235
  663.0 96 96
  664.0 103 103
  665.0 73 73
  666.0 108 108
  667.0 113 113
  668.0 89 89
  668.9 77 77
  670.0 69 69
  671.0 137 137
  671.9 98 98
  673.0 169 169
  674.0 114 114
  675.0 362 362
  676.0 246 246
  677.0 124 124
  678.0 107 107
  678.9 115 115
  680.0 89 89
  681.0 100 100
  682.0 118 118
  682.9 63 63
  684.0 67 67
  685.0 78 78
  686.0 89 89
  687.1 67 67
  687.9 94 94
  689.0 78 78
  690.0 84 84
//