MassBank Record: UO000030



 Glcp-beta-1'-6'Glcp-beta-1'-1caldarchaetidylserine; FAB-B; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UO000030
RECORD_TITLE: Glcp-beta-1'-6'Glcp-beta-1'-1caldarchaetidylserine; FAB-B; MS
DATE: 2016.01.19 (2009.07.03, 2011.05.06)
AUTHORS: , Hiroyuki Morii, Department of Chemistry, University of Occupational and Enviromental Health
LICENSE: CC BY-SA
PUBLICATION: Nishihara,M., Morii,H., and Koga,Y. 1989 Heptads of Polar Ether Lipids of an Archaebacterium, Methanobacterium thermoautotrophicum: Structure and Biosynthetic Relationship.  Biochemistry.  28 : 95-102

CH$NAME: Glcp-beta-1'-6'Glcp-beta-1'-1caldarchaetidylserine CH$NAME: gentiobiosylcaldarchaetidylserine CH$COMPOUND_CLASS: Glycerophospholipids; Di-glycerol tetraether phospholipids (caldarchaeols) CH$FORMULA: C101H198NO21P CH$EXACT_MASS: 1792.41940 CH$SMILES: CC1CCCC(CCCC(CCOCC(OCCC(CCCC(CCCC(CCCC(CCC(CCCC(CCCC(CCCC(CCOCC(OCCC(CCCC(CCCC(CCCC(CCC(CCC1)C)C)C)C)C)COP(=O)(O)OC[C@@H](C(=O)O)N)C)C)C)C)C)C)C)C)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)C)C CH$IUPAC: InChI=1S/C101H198NO21P/c1-72-29-17-33-76(5)41-25-49-84(13)57-61-114-66-88(68-118-100-98(109)96(107)94(105)92(123-100)71-119-101-97(108)95(106)93(104)91(65-103)122-101)116-63-59-86(15)51-27-43-78(7)35-19-31-74(3)39-23-47-82(11)55-53-81(10)46-22-38-73(2)30-18-34-77(6)42-26-50-85(14)58-62-115-67-89(69-120-124(112,113)121-70-90(102)99(110)111)117-64-60-87(16)52-28-44-79(8)36-20-32-75(4)40-24-48-83(12)56-54-80(9)45-21-37-72/h72-98,100-101,103-109H,17-71,102H2,1-16H3,(H,110,111)(H,112,113)/t72?,73?,74?,75?,76?,77?,78?,79?,80?,81?,82?,83?,84?,85?,86?,87?,88?,89?,90-,91+,92+,93+,94+,95-,96-,97+,98+,100+,101+/m0/s1 CH$LINK: LIPIDBANK EEL3035 CH$LINK: INCHIKEY CHIIDNTYVWESTH-CISZXDGVSA-N CH$LINK: PUBCHEM CID:134723877
AC$INSTRUMENT: JEOL JMS DX-300 AC$INSTRUMENT_TYPE: FAB-B AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION FAB AC$MASS_SPECTROMETRY: MATRIX glycerol plus 15-crown-5
MS$FOCUSED_ION: ION_TYPE [M-H]-
PK$SPLASH: splash10-0f76-0000011900-3ae52cde2fbc60dce88f PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 529.0 2.883 287 539.0 2.395 239 545.0 2.426 242 641.0 2.212 220 662.0 2.166 216 677.0 2.212 220 809.0 2.716 271 1702.0 3.189 318 1703.0 3.326 331 1704.0 2.822 281 1787.0 3.097 309 1788.0 3.036 303 1789.0 5.889 587 1790.0 10.025 999 1791.0 3.997 398 1792.0 3.173 316 //

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