ACCESSION: MSBNK-UOEH-UO000035
RECORD_TITLE: 2,3-di-O-Phytanyl-sn-glycerol-1-phosphoryl-myo-inositol; FAB-B; MS
DATE: 2016.01.19 (Created 2009.07.09, modified 2011.05.06)
AUTHORS: Hiroyuki Morii, Department of Chemistry, University of Occupational and Enviromental Health
LICENSE: CC BY-SA
PUBLICATION: Morii,H., Nishihara,M., and Koga,Y. 1988 Composition of Polar Lipids of Methanobrevibacter arboriphilicus and Structure Determination of the Signature Phosphoglycolipid of Methanobacteriaceae. Agric. Biol. Chem. 52: 3149-3156
COMMENT: [Analytical] ion source Accel Volt 3KV

CH$NAME: 2,3-di-O-Phytanyl-sn-glycerol-1-phosphoryl-myo-inositol
CH$NAME: archaetidylinositol
CH$COMPOUND_CLASS: Glycerophospholipids; Glycerophosphoinositols; Dialkylglycerophosphoinositols
CH$FORMULA: C₄₉H₉₉O₁₁P
CH$EXACT_MASS: 894.69250
CH$SMILES: CC(C)CCCC(C)CCCC(C)CCCC(C)CCOCC(CO[P](O)(=O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)O)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C
CH$IUPAC: InChI=1S/C49H99O11P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-57-33-43(34-59-61(55,56)60-49-47(53)45(51)44(50)46(52)48(49)54)58-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h35-54H,11-34H2,1-10H3,(H,55,56)/t37?,38?,39?,40?,41?,42?,43?,44-,45-,46+,47-,48-,49-/m1/s1
CH$LINK: CAS 111955-11-4
CH$LINK: LIPIDBANK EEL3027
CH$LINK: INCHIKEY JTCUWWRWFRHYJL-UUSPVFOTSA-N

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$SPLASH: splash10-0ka9-0900000000-1dacdc4cc19809db958f
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  100.0 220 220
  101.0 115 115
  103.0 260 260
  104.0 15 15
  105.0 84 84
  107.0 113 113
  108.0 777 777
  109.0 366 366
  110.0 135 135
  111.0 92 92
  112.0 15 15
  113.0 45 45
  115.0 45 45
  117.0 45 45
  118.0 131 131
  119.0 233 233
  120.0 178 178
  122.0 164 164
  125.0 344 344
  126.0 153 153
  129.0 32 32
  132.0 39 39
  135.0 217 217
  136.0 844 844
  137.0 441 441
  139.0 74 74
  141.0 32 32
  143.0 7 7
  146.0 31 31
  149.0 167 167
  150.0 993 993
  151.0 114 114
  152.0 109 109
  155.0 10 10
  158.0 32 32
  160.0 38 38
  162.0 232 232
  163.0 171 171
  164.0 53 53
  169.0 17 17
  181.0 118 118
  182.0 284 284
  183.0 999 999
  184.0 84 84
  240.0 126 126
  241.0 10 10
  253.0 5 5
  257.0 155 155
  274.0 14 14
  298.0 158 158
  299.0 88 88
  431.0 15 15
  593.0 10 10
  731.0 109 109
  732.0 11 11
  892.0 93 93
  893.0 323 323
  894.0 59 59
//