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MassBank Record: UO000002

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

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

ACCESSION: UO000002
RECORD_TITLE: 2,3-di-O-Phytanyl-sn-glycerol-1-phosphoserine; EI-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
COMMENT: [Analytical] Ionizing Curr 300 uA, Chamber Temp 250 C, Accel Volt 3KV, Ion Multi 1.0 KV,

CH$NAME: 2,3-di-O-Phytanyl-sn-glycerol-1-phosphoserine
CH$NAME: archaetidylserine
CH$COMPOUND_CLASS: Glycerophospholipids; Glycerophosphoserines; Dialkylglycerophosphoserines
CH$FORMULA: C46H94NO8P
CH$EXACT_MASS: 819.67171
CH$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$LINK: LIPIDBANK EEL3026
CH$LINK: INCHIKEY REWAKYJADCBFMU-UFSSTKFDSA-N
CH$LINK: PUBCHEM CID:134763479

AC$INSTRUMENT: JMS DX-300/JMS-3500 data system, Japan Electron Optics Laboratory, Japan
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_POTENTIAL 30 eV
AC$MASS_SPECTROMETRY: SCANNING 5 Sec
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 320 C

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-05gi-9611001000-5e7663b41cf47681770e
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  36.0 48.935 69
  43.0 155.642 221
  55.0 174.853 248
  56.0 241.397 343
  57.0 685.069 973
  69.0 429.724 610
  70.0 442.816 629
  71.0 703.562 999
  74.0 153.368 218
  81.0 183.718 261
  82.0 116.090 165
  83.0 432.501 614
  84.0 189.394 269
  85.0 524.513 745
  95.0 102.128 145
  96.0 179.720 255
  97.0 449.439 638
  98.0 118.287 168
  99.0 376.928 535
  111.0 429.907 610
  112.0 168.627 239
  113.0 308.186 438
  123.0 298.191 423
  124.0 233.188 331
  125.0 504.097 716
  126.0 362.310 514
  127.0 300.450 427
  139.0 123.338 175
  140.0 233.340 331
  141.0 235.767 335
  153.0 107.469 153
  155.0 163.241 232
  169.0 130.189 185
  182.0 94.773 135
  183.0 160.234 228
  196.0 132.555 188
  197.0 163.622 232
  211.0 75.654 107
  278.0 326.649 464
  279.0 220.386 313
  280.0 227.649 323
  281.0 143.572 204
  296.0 158.358 225
  297.0 60.502 86
  309.0 35.370 50
  325.0 279.819 397
  326.0 71.000 101
  340.0 133.760 190
  341.0 60.486 86
  343.0 243.579 346
  344.0 60.028 85
  354.0 51.468 73
  373.0 132.555 188
  374.0 42.069 60
  383.0 63.767 91
  634.0 450.446 640
  635.0 212.497 302
  636.0 49.622 70
//

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