MassBank Record: UO000032

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Glcp-beta-1'-6'Glcp-beta-1'-1caldarchaeol; FAB-B; MS
Mass Spectrum
Chemical Structure
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ACCESSION: UO000032
RECORD_TITLE: Glcp-beta-1'-6'Glcp-beta-1'-1caldarchaeol; 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$NAME: Glcp-beta-1'-6'Glcp-beta-1'-1caldarchaeol CH$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 //