MassBank Record: UO000006

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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: UO000006
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.
COMMENT: Ammonium salt of the compound was analyzed

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$SPLASH: splash10-001i-8201003910-4ad7f624ef5f187163b6
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  19.0 17.135 239
  29.0 5.752 80
  31.0 4.135 58
  41.0 2.380 33
  43.0 42.206 589
  44.0 4.455 62
  56.0 8.682 121
  57.0 7.370 103
  61.0 3.067 43
  63.0 3.982 56
  70.0 7.476 104
  71.0 4.791 67
  78.0 3.128 44
  87.0 2.304 32
  88.0 2.777 39
  91.0 3.601 50
  93.0 5.233 73
  106.0 2.731 38
  109.0 2.227 31
  112.0 3.372 47
  113.0 2.258 32
  120.0 2.685 37
  124.0 2.349 33
  131.0 2.166 30
  137.0 2.761 39
  140.0 3.402 47
  155.0 4.333 60
  173.0 3.936 55
  208.0 2.426 34
  227.0 2.166 30
  248.0 3.311 46
  345.0 2.548 36
  366.0 14.312 200
  435.0 5.691 79
  537.0 2.532 35
  652.0 2.792 39
  653.0 7.675 107
  654.0 21.149 295
  655.0 7.461 104
  656.0 2.273 32
  657.0 2.700 38
  678.0 2.746 38
  690.0 2.441 34
  730.0 2.136 30
  731.0 7.766 108
  732.0 6.897 96
  733.0 71.564 999
  734.0 31.357 438
  735.0 13.641 190
  736.0 3.051 43
  800.0 6.164 86
  804.0 2.166 30
  805.0 7.507 105
  806.0 4.165 58
  820.0 2.761 39
  846.0 2.594 36
//