ACCESSION: MSBNK-UOEH-UO000030
RECORD_TITLE: Glcp-beta-1'-6'Glcp-beta-1'-1caldarchaetidylserine; FAB-B; MS
DATE: 2016.01.19 (Created 2009.07.03, modified 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
//