MassBank Record: UO000029

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caldarchaetidylserine; FAB-B; MS

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: UO000029
RECORD_TITLE: caldarchaetidylserine; 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$NAME: caldarchaetidylserine
CH$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
//