MassBank Record: MSBNK-UOEH-UO000020
ACCESSION: MSBNK-UOEH-UO000020
RECORD_TITLE: H-shaped caldarchaeol alcohol; FAB-B; MS
DATE: 2016.01.19 (Created 2009.06.10, modified 2011.05.06)
AUTHORS: Hiroyuki Morii, Department of Chemistry, University of Occupational and Environmental Health
LICENSE: CC BY-SA
PUBLICATION: Morii, H., Eguchi, T., Nishihara, M., Kakinuma, K., Konig, H., and Koga, Y. 1998. A novel ether core lipid with H-shaped C80-isoprenoid hydrocarbon chain from the hyperthermophilic methanogen Methanothermus fervidus. Biochim Biophys Acta. 1390 : 339-345
CH$NAME: H-shaped caldarchaeol alcohol
CH$COMPOUND_CLASS: Prenol Lipids
CH$FORMULA: C80H162O4
CH$EXACT_MASS: 1187.24731
CH$SMILES: C(C)(CCCC(CCCC(CCO)C)C)CCCC(CC(CCC(CCCC(C)CCCC(CCO)C)C)C(C)CCC(CCCC(CCCC(CCCC(CCO)C)C)C)C)CCC(CCCC(CCCC(CCCC(C)CCO)C)C)C
CH$IUPAC: InChI=1S/C80H162O4/c1-64(27-16-29-66(3)36-22-43-74(11)55-59-81)33-19-40-71(8)49-52-78(15)80(54-51-73(10)42-21-35-69(6)39-25-46-77(14)58-62-84)63-79(48-26-47-70(7)32-18-31-68(5)38-24-45-76(13)57-61-83)53-50-72(9)41-20-34-65(2)28-17-30-67(4)37-23-44-75(12)56-60-82/h64-84H,16-63H2,1-15H3
CH$LINK: INCHIKEY
ZFXOLWPXCXHYKQ-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:132993933
AC$INSTRUMENT: JEOL JMS DX-303
AC$INSTRUMENT_TYPE: FAB-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION FAB
AC$MASS_SPECTROMETRY: MATRIX glycerol
MS$FOCUSED_ION: ION_TYPE [M]+
PK$SPLASH: splash10-000i-2419432222-fbfee50a3374eef375f2
PK$NUM_PEAK: 702
PK$PEAK: m/z int. rel.int.
300.8 164 164
301.4 129 129
302.5 111 111
303.0 56 56
304.5 210 210
305.5 70 70
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308.6 109 109
309.0 61 61
310.6 145 145
311.7 66 66
312.6 122 122
313.4 83 83
314.8 150 150
315.4 201 201
317.0 197 197
318.0 87 87
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319.6 71 71
321.0 110 110
322.7 96 96
323.3 81 81
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325.7 61 61
326.4 136 136
328.8 113 113
330.0 72 72
330.5 172 172
331.6 63 63
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335.3 161 161
336.0 83 83
336.7 127 127
337.6 50 50
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339.5 68 68
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345.0 165 165
346.6 123 123
347.6 78 78
349.0 185 185
350.0 117 117
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//
