MassBank Record: UO000033

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2,3-di-O-Phytanyl-1-O-(Glcp-beta-1'-6'-Glcp-beta-1'-)-sn-glycerol; FAB-B; MS
Mass Spectrum
Chemical Structure
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ACCESSION: UO000033
RECORD_TITLE: 2,3-di-O-Phytanyl-1-O-(Glcp-beta-1'-6'-Glcp-beta-1'-)-sn-glycerol; 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$NAME: 2,3-di-O-Phytanyl-1-O-(Glcp-beta-1'-6'-Glcp-beta-1'-)-sn-glycerol CH$NAME: gentiobisylarchaeol CH$COMPOUND_CLASS: Glycerolipids; Glycosyldiradylglycerols; Glycosyldialkylglycerols CH$FORMULA: C55H108O13 CH$EXACT_MASS: 976.77899 CH$SMILES: C[C@@H](CCC[C@@H](C)CCCC(C)C)CCC[C@H](C)CCOCC(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C CH$IUPAC: InChI=1S/C55H108O13/c1-37(2)17-11-19-39(5)21-13-23-41(7)25-15-27-43(9)29-31-63-34-45(64-32-30-44(10)28-16-26-42(8)24-14-22-40(6)20-12-18-38(3)4)35-65-54-53(62)51(60)49(58)47(68-54)36-66-55-52(61)50(59)48(57)46(33-56)67-55/h37-62H,11-36H2,1-10H3/t39-,40+,41-,42+,43-,44+,45?,46+,47+,48+,49+,50-,51-,52+,53+,54+,55+/m0/s1 CH$LINK: CAS 249756-43-2 CH$LINK: LIPIDBANK EEL3028 CH$LINK: INCHIKEY TZHFRJPKCYUARY-YHQNSVKXSA-N CH$LINK: PUBCHEM CID:134769302
AC$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: splash10-001i-0900000000-e2f4e90e5b18e382d2fd PK$NUM_PEAK: 43 PK$PEAK: m/z int. rel.int. 100.0 157 157 101.0 46 46 102.0 75 75 107.0 51 51 109.0 51 51 110.0 83 83 112.0 54 54 114.0 36 36 116.0 96 96 118.0 61 61 120.0 10 10 122.0 34 34 124.0 37 37 126.0 34 34 128.0 20 20 130.0 15 15 132.0 30 30 135.0 77 77 137.0 19 19 139.0 16 16 141.0 31 31 143.0 22 22 145.0 19 19 148.0 111 111 156.0 18 18 158.0 45 45 160.0 61 61 162.0 78 78 164.0 4 4 179.0 14 14 180.0 56 56 182.0 203 203 183.0 999 999 184.0 100 100 193.0 12 12 210.0 7 7 254.0 3 3 272.0 23 23 273.0 100 100 274.0 5 5 365.0 3 3 975.0 63 63 976.0 30 30 //