MassBank Record: UO000005

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2,3-di-O-Phytanyl-sn-glycerol-1-phosphoserine; FD-B; MS

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

ACCESSION: UO000005
RECORD_TITLE: 2,3-di-O-Phytanyl-sn-glycerol-1-phosphoserine; FD-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.

CH$NAME: 2,3-di-O-Phytanyl-sn-glycerol-1-phosphoserine
CH$NAME: archaetidylserine
CH$COMPOUND_CLASS: Glycerophospholipids; Glycerophosphoserines; Dialkylglycerophosphoserines
CH$FORMULA: C46H94NO8P
CH$EXACT_MASS: 819.6717099999999618376023136079311370849609375
CH$SMILES: C[C@H](CCC[C@H](C)CCCC(C)C)CCC[C@@H](C)CCOC[C@H](COP(=O)(O)OC[C@H](C(=O)O)N)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
CH$IUPAC: InChI=1S/C46H94NO8P/c1-36(2)17-11-19-38(5)21-13-23-40(7)25-15-27-42(9)29-31-52-33-44(34-54-56(50,51)55-35-45(47)46(48)49)53-32-30-43(10)28-16-26-41(8)24-14-22-39(6)20-12-18-37(3)4/h36-45H,11-35,47H2,1-10H3,(H,48,49)(H,50,51)/t38-,39-,40-,41-,42-,43-,44-,45-/m1/s1
CH$LINK: CAS 105662-26-8
CH$LINK: INCHIKEY REWAKYJADCBFMU-UFSSTKFDSA-N
CH$LINK: LIPIDBANK EEL3026
CH$LINK: PUBCHEM CID:134763479

AC$INSTRUMENT: JMS DX-300/JMS-3500 data system, Japan Electron Optics Laboratory, Japan
AC$INSTRUMENT_TYPE: FD-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-001i-2100000900-6d7e6a5a0c46f4fc1287
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  31.0 4.226 40
  40.0 2.197 21
  41.0 3.189 30
  42.0 6.439 60
  43.0 28.763 270
  45.0 4.089 38
  56.0 4.211 40
  71.0 7.293 68
  78.0 3.189 30
  79.0 3.372 32
  85.0 4.104 39
  105.0 3.006 28
  106.0 3.936 37
  119.0 3.356 32
  137.0 3.540 33
  139.0 2.258 21
  152.0 3.616 34
  155.0 6.652 62
  176.0 3.662 34
  178.0 3.997 38
  243.0 2.594 24
  279.0 2.288 21
  359.0 4.165 39
  366.0 7.888 74
  367.0 3.860 36
  372.0 2.456 23
  381.0 2.456 23
  434.0 2.853 27
  435.0 3.768 35
  453.0 2.548 24
  462.0 2.670 25
  553.0 2.166 20
  583.0 2.273 21
  591.0 2.670 25
  653.0 5.767 54
  679.0 2.166 20
  688.0 2.517 24
  731.0 16.189 152
  732.0 28.747 270
  733.0 106.385 999
  734.0 62.516 587
  735.0 13.550 127
  736.0 4.959 47
  760.0 4.379 41
  808.0 2.166 20
  820.0 3.692 35
  845.0 2.365 22
//