MassBank Record: UO000034

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caldarchaetidyl-myo-inositol; FAB-B; MS
Mass Spectrum
Chemical Structure
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ACCESSION: UO000034
RECORD_TITLE: caldarchaetidyl-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$NAME: caldarchaetidyl-myo-inositol CH$COMPOUND_CLASS: Glycerophospholipids; Di-glycerol tetraether phospholipids (caldarchaeols) CH$FORMULA: C92H183O14P CH$EXACT_MASS: 1543.33455 CH$SMILES: CC2CCCC(C)CCCC(C)CCOCC(CO)OCCC(C)CCCC(C)CCCC(C)CCCC(C)CCC(C)CCCC(C)CCCC(C)CCCC(C)CCOCC(CO[P](O)(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H]([C@@H]1O)O)O)O)O)OCCC(C)CCCC(C)CCCC(C)CCCC(C)CCC(C)CCC2 CH$IUPAC: InChI=1S/C92H183O14P/c1-69-29-17-33-73(5)41-25-49-81(13)57-61-101-66-85(65-93)103-63-59-83(15)51-27-43-75(7)35-19-31-71(3)39-23-47-79(11)55-53-78(10)46-22-38-70(2)30-18-34-74(6)42-26-50-82(14)58-62-102-67-86(68-105-107(99,100)106-92-90(97)88(95)87(94)89(96)91(92)98)104-64-60-84(16)52-28-44-76(8)36-20-32-72(4)40-24-48-80(12)56-54-77(9)45-21-37-69/h69-98H,17-68H2,1-16H3,(H,99,100)/t69?,70?,71?,72?,73?,74?,75?,76?,77?,78?,79?,80?,81?,82?,83?,84?,85?,86?,87-,88-,89-,90+,91-,92-/m0/s1 CH$LINK: CAS 119516-67-5 CH$LINK: LIPIDBANK EEL3031 CH$LINK: INCHIKEY KRXACJADFVOWSP-JXSNWTBHSA-N
AC$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: splash10-004l-1096362100-e72fcc7a51b68b1a6171 PK$NUM_PEAK: 295 PK$PEAK: m/z int. rel.int. 250.0 45 45 253.0 74 74 254.0 220 220 255.0 174 174 256.0 75 75 262.0 94 94 268.0 21 21 270.0 59 59 275.0 999 999 276.0 131 131 280.0 45 45 285.0 14 14 288.0 32 32 292.0 46 46 296.0 162 162 298.0 99 99 305.0 39 39 310.0 101 101 314.0 16 16 319.0 50 50 330.0 29 29 334.0 15 15 339.0 33 33 341.0 75 75 347.0 70 70 349.0 14 14 353.0 28 28 357.0 21 21 364.0 89 89 365.0 222 222 367.0 136 136 370.0 15 15 374.0 14 14 375.0 34 34 378.0 34 34 380.0 35 35 385.0 38 38 393.0 34 34 395.0 34 34 400.0 51 51 408.0 28 28 412.0 11 11 419.0 12 12 424.0 31 31 430.0 24 24 437.0 12 12 439.0 28 28 442.0 16 16 447.0 21 21 452.0 75 75 456.0 34 34 460.0 11 11 468.0 18 18 475.0 16 16 477.0 10 10 481.0 21 21 491.0 11 11 503.0 28 28 508.0 13 13 512.0 13 13 516.0 13 13 520.0 10 10 525.0 8 8 528.0 17 17 538.0 17 17 542.0 41 41 551.0 29 29 555.0 24 24 562.0 18 18 570.0 10 10 578.0 10 10 584.0 18 18 588.0 24 24 593.0 14 14 597.0 7 7 607.0 16 16 616.0 11 11 622.0 13 13 626.0 27 27 630.0 52 52 633.0 35 35 643.0 12 12 659.0 8 8 667.0 15 15 674.0 27 27 676.0 21 21 679.0 10 10 681.0 7 7 691.0 25 25 702.0 28 28 710.0 9 9 717.0 8 8 730.0 7 7 738.0 36 36 742.0 22 22 747.0 17 17 749.0 10 10 754.0 10 10 760.0 24 24 774.0 8 8 778.0 47 47 780.0 8 8 792.0 19 19 797.0 13 13 800.0 26 26 804.0 8 8 812.0 8 8 822.0 15 15 826.0 11 11 832.0 14 14 839.0 11 11 844.0 7 7 852.0 15 15 857.0 7 7 860.0 7 7 868.0 16 16 877.0 13 13 882.0 18 18 884.0 11 11 887.0 18 18 892.0 60 60 902.0 18 18 909.0 28 28 917.0 25 25 919.0 20 20 927.0 17 17 933.0 44 44 938.0 13 13 944.0 21 21 951.0 9 9 969.0 14 14 979.0 12 12 989.0 6 6 993.0 11 11 1000.0 29 29 1004.0 36 36 1009.0 29 29 1014.0 24 24 1019.0 3 3 1029.0 16 16 1033.0 7 7 1040.0 5 5 1041.0 10 10 1047.0 10 10 1053.0 14 14 1057.0 7 7 1063.0 4 4 1066.0 11 11 1071.0 6 6 1073.0 13 13 1078.0 23 23 1083.0 18 18 1086.0 16 16 1090.0 11 11 1093.0 10 10 1099.0 6 6 1105.0 16 16 1114.0 3 3 1122.0 6 6 1137.0 21 21 1141.0 11 11 1151.0 13 13 1156.0 11 11 1160.0 7 7 1164.0 11 11 1169.0 18 18 1173.0 11 11 1178.0 14 14 1187.0 10 10 1194.0 15 15 1205.0 5 5 1213.0 8 8 1217.0 14 14 1224.0 3 3 1228.0 3 3 1232.0 18 18 1235.0 14 14 1242.0 17 17 1245.0 17 17 1249.0 33 33 1256.0 23 23 1262.0 4 4 1269.0 21 21 1273.0 19 19 1279.0 17 17 1288.0 10 10 1295.0 10 10 1300.0 22 22 1306.0 11 11 1310.0 12 12 1314.0 23 23 1320.0 2 2 1325.0 3 3 1333.0 21 21 1338.0 21 21 1340.0 5 5 1345.0 12 12 1349.0 9 9 1353.0 10 10 1356.0 13 13 1359.0 37 37 1362.0 39 39 1365.0 22 22 1367.0 10 10 1372.0 4 4 1376.0 4 4 1378.0 66 66 1379.0 96 96 1380.0 74 74 1381.0 14 14 1384.0 4 4 1387.0 5 5 1390.0 23 23 1393.0 48 48 1395.0 23 23 1397.0 16 16 1402.0 6 6 1404.0 21 21 1408.0 26 26 1411.0 20 20 1419.0 30 30 1421.0 31 31 1424.0 7 7 1427.0 3 3 1432.0 25 25 1436.0 30 30 1438.0 20 20 1441.0 7 7 1446.0 9 9 1449.0 29 29 1452.0 4 4 1454.0 17 17 1460.0 38 38 1466.0 44 44 1470.0 34 34 1472.0 28 28 1479.0 27 27 1484.0 45 45 1494.0 30 30 1504.0 29 29 1508.0 49 49 1511.0 23 23 1521.0 26 26 1524.0 52 52 1529.0 23 23 1535.0 17 17 1540.0 129 129 1541.0 364 364 1542.0 257 257 1543.0 139 139 1545.0 10 10 1549.0 13 13 1553.0 42 42 1556.0 41 41 1561.0 38 38 1564.0 31 31 1567.0 23 23 1569.0 16 16 1572.0 13 13 1576.0 29 29 1578.0 9 9 1581.0 10 10 1584.0 13 13 1590.0 24 24 1594.0 22 22 1599.0 28 28 1602.0 15 15 1605.0 9 9 1610.0 29 29 1615.0 40 40 1619.0 9 9 1623.0 23 23 1626.0 23 23 1630.0 38 38 1633.0 20 20 1635.0 6 6 1637.0 19 19 1640.0 24 24 1644.0 45 45 1649.0 17 17 1655.0 21 21 1662.0 21 21 1668.0 5 5 1674.0 13 13 1683.0 14 14 1689.0 2 2 1698.0 12 12 1703.0 22 22 1708.0 17 17 1714.0 3 3 1721.0 10 10 1730.0 8 8 1732.0 9 9 1735.0 9 9 1743.0 2 2 //