ACCESSION: MSBNK-UOEH-UO000031
RECORD_TITLE: Glcp-beta-1'-6'Glcp-beta-1'-1caldarchaetidylinositol; FAB-B; MS
DATE: 2016.01.19 (Created 2009.07.09, modified 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
//