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Ac2PIM2 18:1_20:0
SpectraBase Compound ID F5BXrM6kTse
InChI InChI=1S/C59H109O23P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-44(62)75-39-41(77-45(63)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2)40-76-83(73,74)82-57-55(80-58-53(71)48(66)46(64)42(37-60)78-58)51(69)50(68)52(70)56(57)81-59-54(72)49(67)47(65)43(38-61)79-59/h14,16,41-43,46-61,64-72H,3-13,15,17-40H2,1-2H3,(H,73,74)/b16-14-
InChIKey XITXZPOOGUTNRU-PEZBUJJGSA-N
Mol Weight 1217.5 g/mol
Molecular Formula C59H109O23P
Exact Mass 1216.709727 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID K7VaZb8tdET
Name Ac2PIM2 18:1_20:0
Classification Glycerophospholipids [GP]
Comments Diacylated phosphatidylinositol dimannoside
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 1216.709726745 u
Formula C59H109O23P
InChI InChI=1S/C59H109O23P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-44(62)75-39-41(77-45(63)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2)40-76-83(73,74)82-57-55(80-58-53(71)48(66)46(64)42(37-60)78-58)51(69)50(68)52(70)56(57)81-59-54(72)49(67)47(65)43(38-61)79-59/h14,16,41-43,46-61,64-72H,3-13,15,17-40H2,1-2H3,(H,73,74)/b16-14-
InChIKey XITXZPOOGUTNRU-PEZBUJJGSA-N
Ion Polarity N
Literature Reference Tsugawa, H.; Ikeda, K.; Takahashi, M.; Satoh, A.; Mori, Y.; Uchino, H.; Okahashi, N.; Yamada, Y.; Tada, I.; Bonini, P.; Higashi, Y.; Okazaki, Y.; Zhou, Z.; Zhu, Z.-J.; Koelmel, J.; Cajka, T.; Fiehn, O.; Saito, K.; Arita, M.; Arita, M. A Lipidome Atlas in MS-DIAL 4. Nature Biotechnology 2020, 38 (10), 1159–1163.
Literature Reference DOI https://doi.org/10.1038/s41587-020-0531-2
Precursor Ion [M-H]-
SMILES OCC1OC(OC2C(O)C(O)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2OP(O)(=O)OCC%10C%11)C(O)C(O)C1O.CCCCCC\C=C/CCCCCCCCCC(=O)O%10.CCCCCCCCCCCCCCCCCCCC(=O)O%11
Sample Comments theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES