MassBank Record: UO000029



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

ACCESSION: UO000029
RECORD_TITLE: caldarchaetidylserine; 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$NAME: caldarchaetidylserine CH$COMPOUND_CLASS: Glycerophospholipids; Di-glycerol tetraether phospholipids (caldarchaeols) CH$FORMULA: C89H178NO11P CH$EXACT_MASS: 1468.31375 CH$SMILES: CC1CCCC(CCCC(CCOCC(OCCC(CCCC(CCCC(CCCC(CCC(CCCC(CCCC(CCCC(CCOCC(OCCC(CCCC(CCCC(CCCC(CCC(CCC1)C)C)C)C)C)COP(=O)(O)OC[C@@H](C(=O)O)N)C)C)C)C)C)C)C)C)CO)C)C CH$IUPAC: InChI=1S/C89H178NO11P/c1-70-29-17-33-74(5)41-25-49-82(13)57-61-96-66-86(65-91)98-63-59-84(15)51-27-43-76(7)35-19-31-72(3)39-23-47-80(11)55-53-79(10)46-22-38-71(2)30-18-34-75(6)42-26-50-83(14)58-62-97-67-87(68-100-102(94,95)101-69-88(90)89(92)93)99-64-60-85(16)52-28-44-77(8)36-20-32-73(4)40-24-48-81(12)56-54-78(9)45-21-37-70/h70-88,91H,17-69,90H2,1-16H3,(H,92,93)(H,94,95)/t70?,71?,72?,73?,74?,75?,76?,77?,78?,79?,80?,81?,82?,83?,84?,85?,86?,87?,88-/m0/s1 CH$LINK: LIPIDBANK EEL3030 CH$LINK: INCHIKEY ZNYRLKGKTBLKOZ-OQFGMKGPSA-N CH$LINK: PUBCHEM CID:134784846
AC$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$SPLASH: splash10-014i-0003900000-f7da781681a355dee090 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 355.0 1.556 191 731.0 1.449 178 1378.0 2.914 358 1379.0 3.418 420 1380.0 1.647 202 1463.0 2.746 337 1464.0 1.663 204 1465.0 6.637 815 1466.0 8.133 999 1467.0 4.318 530 1468.0 2.426 298 1469.0 1.419 174 //

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