ACCESSION: MSBNK-UOEH-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 (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$NAME: 2,3-di-O-Phytanyl-1-O-(Glcp-beta-1'-6'-Glcp-beta-1'-)-sn-glycerol
CH$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
//