MassBank Record: UO000008

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2,3-di-O-Phytanyl-sn-glycerol phosphate; FAB-B; MS

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

ACCESSION: UO000008
RECORD_TITLE: 2,3-di-O-Phytanyl-sn-glycerol phosphate; FAB-B; MS
DATE: 2016.01.19 (Created 2009.05.29, modified 2011.05.06)
AUTHORS: Hiroyuki Morii, Department of Chemistry, University of Occupational and Environmental Health
LICENSE: CC BY-SA
PUBLICATION: Morii, H., Nishihara, M., Ohga, M., and Koga, Y. 1986. A diphytanyl ether analog of phosphatidylserine from a methanogenic bacterium, Methanobrevibacter arboriphilus. J Lipid Res. 27: 724-730.
COMMENT: [Analytical] ion source Accel Volt 3KV

CH$NAME: 2,3-di-O-Phytanyl-sn-glycerol phosphate
CH$COMPOUND_CLASS: Glycerophospholipids; Glycerophosphates; Dialkylglycerophosphates
CH$FORMULA: C43H89O6P
CH$EXACT_MASS: 732.63968
CH$SMILES: O(C(COP(O)(O)=O)COCCC(CCCC(CCCC(C)CCCC(C)C)C)C)CCC(C)CCCC(CCCC(C)CCCC(C)C)C
CH$IUPAC: InChI=1S/C43H89O6P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-47-33-43(34-49-50(44,45)46)48-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h35-43H,11-34H2,1-10H3,(H2,44,45,46)
CH$LINK: CAS 61596-51-8
CH$LINK: INCHIKEY UKQGAMWGTOTQPC-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:4476326

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 plus 15-crown-5

MS$FOCUSED_ION: ION_TYPE [M-H]-

PK$SPLASH: splash10-0a6u-9100000000-247252a3adff9a03ba4a
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  58.0 255.207 379
  59.0 494.010 733
  63.0 243.533 362
  71.0 259.754 386
  79.0 672.922 999
  91.0 576.882 856
  96.0 80.903 120
  97.0 274.799 408
  110.0 96.208 143
  137.0 104.463 155
  151.0 20.141 30
  171.0 5.020 7
  181.0 17.776 26
  183.0 112.733 167
  184.0 10.086 15
  185.0 1.953 3
  193.0 2.716 4
  195.0 2.136 3
  197.0 2.059 3
  211.0 2.594 4
  227.0 2.716 4
  231.0 5.554 8
  275.0 5.020 7
  293.0 4.272 6
  433.0 3.784 6
  449.0 1.968 3
  729.0 3.738 6
  731.0 20.065 30
  732.0 5.920 9
//