MassBank Record: UO000004

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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: UO000004
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$SPLASH: splash10-001l-9200003500-32a64cd58782615d3a72
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  19.0 22.659 523
  29.0 4.684 108
  42.0 3.814 88
  43.0 43.320 999
  56.0 7.629 176
  57.0 11.184 258
  61.0 3.448 80
  63.0 2.929 68
  68.0 2.182 50
  69.0 2.929 68
  70.0 10.177 235
  71.0 8.087 186
  78.0 3.768 87
  84.0 6.790 157
  88.0 5.371 124
  91.0 5.050 116
  98.0 5.447 126
  99.0 4.867 112
  111.0 5.172 119
  112.0 5.081 117
  119.0 13.260 306
  127.0 2.243 52
  132.0 2.746 63
  137.0 2.349 54
  140.0 5.706 132
  153.0 2.166 50
  161.0 2.899 67
  175.0 3.311 76
  239.0 4.928 114
  326.0 2.258 52
  366.0 6.073 140
  435.0 2.197 51
  634.0 6.851 158
  635.0 4.928 114
  650.0 2.655 61
  651.0 5.310 122
  652.0 4.272 99
  653.0 22.934 529
  654.0 12.710 293
  655.0 7.492 173
  730.0 5.432 125
  731.0 8.224 190
  732.0 21.515 496
  733.0 35.309 814
  734.0 15.030 347
  735.0 5.676 131
  736.0 2.624 61
  804.0 3.387 78
  805.0 4.501 104
  806.0 2.578 59
  843.0 2.304 53
  931.0 3.051 70
//