ACCESSION: MSBNK-UOEH-UO000032
RECORD_TITLE: Glcp-beta-1'-6'Glcp-beta-1'-1caldarchaeol; 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$NAME: Glcp-beta-1'-6'Glcp-beta-1'-1caldarchaeol
CH$NAME: gentiobiosylcaldarchaeol
CH$NAME: beta-D-glucopyranosyl-(1,6)-beta-D-glucopyranosyldiglycerol tetraether
CH$NAME: beta-D-glucopyranosyl-(1,6)-beta-D-glucopyranosyl caldarchaeol
CH$COMPOUND_CLASS: Glycerolipids; Diradylglycerols; Di-glycerol tetraether glycans
CH$FORMULA: C₉₈H₁₉₂O₁₆
CH$EXACT_MASS: 1625.42104
CH$SMILES: CC1CCCC(CCCC(CCOCC(OCCC(CCCC(CCCC(CCCC(CCC(CCCC(CCCC(CCCC(CCOCC(OCCC(CCCC(CCCC(CCCC(CCC(CCC1)C)C)C)C)C)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)C)C)C)C)C)C)C)C)CO)C)C
CH$IUPAC: InChI=1S/C98H192O16/c1-71-29-17-33-75(5)41-25-49-83(13)57-61-107-67-87(65-99)109-63-59-85(15)51-27-43-77(7)35-19-31-73(3)39-23-47-81(11)55-53-80(10)46-22-38-72(2)30-18-34-76(6)42-26-50-84(14)58-62-108-68-88(69-111-97-96(106)94(104)92(102)90(114-97)70-112-98-95(105)93(103)91(101)89(66-100)113-98)110-64-60-86(16)52-28-44-78(8)36-20-32-74(4)40-24-48-82(12)56-54-79(9)45-21-37-71/h71-106H,17-70H2,1-16H3/t71?,72?,73?,74?,75?,76?,77?,78?,79?,80?,81?,82?,83?,84?,85?,86?,87?,88?,89-,90-,91-,92-,93+,94+,95-,96-,97-,98-/m1/s1
CH$LINK: CAS 111858-14-1
CH$LINK: LIPIDBANK EEL3032
CH$LINK: LIPIDMAPS LMGL02060005
CH$LINK: PUBCHEM CID:13870151
CH$LINK: INCHIKEY CRTNZTPGZOLYIO-RROZDXASSA-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$SPLASH: splash10-004i-0094212000-d342a6af1b528da39c30
PK$NUM_PEAK: 206
PK$PEAK: m/z int. rel.int.
  254.0 65 65
  255.0 197 197
  257.0 40 40
  260.0 15 15
  263.0 15 15
  265.0 53 53
  267.0 29 29
  273.0 236 236
  275.0 999 999
  276.0 128 128
  280.0 14 14
  285.0 14 14
  288.0 31 31
  292.0 53 53
  295.0 50 50
  298.0 9 9
  302.0 16 16
  304.0 41 41
  307.0 35 35
  309.0 78 78
  311.0 52 52
  315.0 13 13
  320.0 30 30
  322.0 26 26
  326.0 13 13
  328.0 42 42
  332.0 50 50
  334.0 20 20
  337.0 12 12
  343.0 12 12
  348.0 48 48
  354.0 11 11
  359.0 18 18
  364.0 68 68
  365.0 217 217
  367.0 12 12
  371.0 10 10
  376.0 13 13
  379.0 31 31
  382.0 8 8
  386.0 30 30
  388.0 32 32
  393.0 7 7
  399.0 13 13
  402.0 48 48
  404.0 17 17
  410.0 15 15
  414.0 10 10
  423.0 23 23
  426.0 17 17
  429.0 10 10
  435.0 20 20
  441.0 21 21
  446.0 12 12
  452.0 8 8
  455.0 16 16
  457.0 87 87
  463.0 18 18
  467.0 11 11
  471.0 9 9
  474.0 6 6
  480.0 7 7
  482.0 21 21
  486.0 12 12
  496.0 22 22
  502.0 15 15
  507.0 11 11
  513.0 10 10
  519.0 13 13
  524.0 5 5
  529.0 6 6
  534.0 16 16
  538.0 6 6
  547.0 11 11
  553.0 47 47
  554.0 7 7
  559.0 7 7
  564.0 7 7
  570.0 7 7
  575.0 7 7
  581.0 13 13
  587.0 6 6
  592.0 15 15
  598.0 7 7
  604.0 11 11
  611.0 5 5
  617.0 15 15
  623.0 8 8
  628.0 6 6
  634.0 7 7
  639.0 6 6
  645.0 30 30
  651.0 6 6
  656.0 11 11
  662.0 6 6
  668.0 14 14
  673.0 6 6
  679.0 6 6
  684.0 16 16
  691.0 6 6
  700.0 8 8
  713.0 7 7
  719.0 5 5
  725.0 7 7
  730.0 8 8
  735.0 7 7
  739.0 12 12
  742.0 6 6
  747.0 6 6
  752.0 15 15
  758.0 6 6
  764.0 10 10
  782.0 6 6
  800.0 10 10
  806.0 7 7
  812.0 7 7
  815.0 11 11
  846.0 16 16
  875.0 8 8
  881.0 8 8
  901.0 8 8
  948.0 10 10
  976.0 6 6
  981.0 10 10
  987.0 7 7
  1039.0 7 7
  1073.0 8 8
  1120.0 8 8
  1356.0 10.6 11
  1365.0 11.3 11
  1374.0 11.6 12
  1380.0 6.8 7
  1383.0 18.1 18
  1391.0 18.1 18
  1396.0 9.5 10
  1400.0 4 4
  1408.0 4.2 4
  1410.0 8.3 8
  1412.0 6.5 7
  1416.0 2.5 3
  1419.0 11.6 12
  1429.0 17.1 17
  1434.0 6.8 7
  1438.0 3.2 3
  1441.0 12 12
  1446.0 3.9 4
  1452.0 2.3 2
  1462.0 8 8
  1466.0 21.8 22
  1470.0 3.1 3
  1473.0 2.9 3
  1475.0 16 16
  1478.0 6.6 7
  1480.0 5.2 5
  1482.0 17.1 17
  1484.0 3.7 4
  1485.0 10.7 11
  1487.0 3.9 4
  1493.0 3.5 4
  1499.0 5.5 6
  1505.0 6.8 7
  1508.0 5 5
  1518.0 5.9 6
  1520.0 3.7 4
  1525.0 1.3 1
  1528.0 20.5 21
  1531.0 8.5 9
  1534.0 12.8 13
  1540.0 15.5 16
  1546.0 5.9 6
  1555.0 6.6 7
  1571.0 6.6 7
  1574.0 4 4
  1579.0 2.2 2
  1587.0 10.1 10
  1589.0 5.3 5
  1592.5 16.8 17
  1596.0 6.6 7
  1604.0 5.3 5
  1610.0 11.8 12
  1622.0 26.9 27
  1623.0 99.9 100
  1624.0 83.1 83
  1625.0 8.9 9
  1635.0 9.6 10
  1637.0 8.4 8
  1639.0 5.5 6
  1662.0 2.5 3
  1668.0 29.7 30
  1670.0 9.3 9
  1671.0 9.3 9
  1672.0 15 15
  1674.0 2.6 3
  1676.0 9.8 10
  1679.0 8.8 9
  1683.0 4.3 4
  1689.0 14.9 15
  1693.0 19.8 20
  1696.0 13.4 13
  1698.0 6.1 6
  1703.0 5.2 5
  1711.0 20.8 21
  1722.0 12.9 13
  1725.0 4.5 5
  1729.0 5.6 6
  1737.0 8.5 9
//