MassBank Record: UO000035

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2,3-di-O-Phytanyl-sn-glycerol-1-phosphoryl-myo-inositol; FAB-B; MS
Mass Spectrum
Chemical Structure
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ACCESSION: UO000035
RECORD_TITLE: 2,3-di-O-Phytanyl-sn-glycerol-1-phosphoryl-myo-inositol; FAB-B; MS
DATE: 2016.01.19 (2009.07.09, 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 //