ACCESSION: MSBNK-UOEH-UO000034
RECORD_TITLE: caldarchaetidyl-myo-inositol; 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$NAME: caldarchaetidyl-myo-inositol
CH$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
//