MassBank Record: UO000031

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Glcp-beta-1'-6'Glcp-beta-1'-1caldarchaetidylinositol; FAB-B; MS
Mass Spectrum
Chemical Structure
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ACCESSION: UO000031
RECORD_TITLE: Glcp-beta-1'-6'Glcp-beta-1'-1caldarchaetidylinositol; FAB-B; MS
DATE: 2016.01.19 (2009.07.09, 2011.05.06)
AUTHORS: Hiroyuki Morii, Department of Chemistry, University of Occupational and Enviromental Health
LICENSE: CC BY-SA
PUBLICATION: Morii,H., Nishihara,M., and Koga,Y.  1988 Composition of Polar Lipids of Methanobrevibacter arboriphilicus and Structure Determination of the Signature Phosphoglycolipid of Methanobacteriaceae. Agric. Biol. Chem. 52: 3149-3156
COMMENT: [Analytical] ion source Accel Volt 3KV

CH$NAME: Glcp-beta-1'-6'Glcp-beta-1'-1caldarchaetidylinositol CH$NAME: gentiobiosylcaldarchaetidylinositol CH$COMPOUND_CLASS: Glycerophospholipids; Di-glycerol tetraether phospholipids (caldarchaeols) CH$FORMULA: C92H183O14P CH$EXACT_MASS: 1543.33455 CH$SMILES: CC2CCCC(C)CCCC(C)CCOCC(CO)OCCC(C)CCCC(C)CCCC(C)CCCC(C)CCC(C)CCCC(C)CCCC(C)CCCC(C)CCOCC(CO[P](O)(=O)O[C@H]1[C@H]([C@H]([C@@H]([C@H]([C@@H]1O)O)O)O)O)OCCC(C)CCCC(C)CCCC(C)CCCC(C)CCC(C)CCC2 CH$IUPAC: InChI=1S/C92H183O14P/c1-69-29-17-33-73(5)41-25-49-81(13)57-61-101-66-85(65-93)103-63-59-83(15)51-27-43-75(7)35-19-31-71(3)39-23-47-79(11)55-53-78(10)46-22-38-70(2)30-18-34-74(6)42-26-50-82(14)58-62-102-67-86(68-105-107(99,100)106-92-90(97)88(95)87(94)89(96)91(92)98)104-64-60-84(16)52-28-44-76(8)36-20-32-72(4)40-24-48-80(12)56-54-77(9)45-21-37-69/h69-98H,17-68H2,1-16H3,(H,99,100)/t69?,70?,71?,72?,73?,74?,75?,76?,77?,78?,79?,80?,81?,82?,83?,84?,85?,86?,87-,88-,89+,90-,91-,92-/m0/s1 CH$LINK: CAS 119516-68-6 CH$LINK: LIPIDBANK EEL3034 CH$LINK: INCHIKEY KRXACJADFVOWSP-VXXHMKEWSA-N
AC$INSTRUMENT: JMS DX-300/JMS-3500 data system, Japan Electron Optics Laboratory, Japan AC$INSTRUMENT_TYPE: FAB-B AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: BOMBARDMENT 6 KV xenon AC$MASS_SPECTROMETRY: IONIZATION FAB AC$MASS_SPECTROMETRY: MATRIX glycerol
MS$FOCUSED_ION: ION_TYPE [M-H]-
PK$SPLASH: splash10-00lr-0631000290-cdaa382e0a56e42f5756 PK$NUM_PEAK: 36 PK$PEAK: m/z int. rel.int. 151.0 0.869 83 179.0 1.754 168 181.0 2.441 234 183.0 10.406 999 241.0 1.983 190 259.0 2.197 211 265.0 1.327 127 299.0 3.738 359 301.0 1.251 120 335.0 0.747 72 349.0 0.793 76 1386.0 0.717 69 1539.0 0.930 89 1586.0 0.823 79 1651.0 0.976 94 1700.0 0.946 91 1702.0 1.174 113 1703.0 1.174 113 1704.0 0.961 92 1706.0 1.007 97 1792.0 0.732 70 1833.0 0.778 75 1847.0 0.747 72 1848.0 0.869 83 1851.0 1.037 100 1861.0 0.961 92 1862.0 1.525 146 1863.0 1.831 176 1864.0 2.121 204 1865.0 3.555 341 1866.0 2.517 242 1867.0 2.059 198 1868.0 1.510 145 1877.0 1.068 103 1878.0 1.358 130 1879.0 1.113 107 //