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Ac2PIM2 15:0_18:2
SpectraBase Compound ID HCKIu9ViU1h
InChI InChI=1S/C54H97O23P/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-39(57)70-34-36(72-40(58)31-29-27-25-23-20-16-14-12-10-8-6-4-2)35-71-78(68,69)77-52-50(75-53-48(66)43(61)41(59)37(32-55)73-53)46(64)45(63)47(65)51(52)76-54-49(67)44(62)42(60)38(33-56)74-54/h24,26,28,30,36-38,41-56,59-67H,3-23,25,27,29,31-35H2,1-2H3,(H,68,69)/b26-24+,30-28+
InChIKey KVDOWXXCAHWZQJ-GASNPIGISA-N
Mol Weight 1145.3 g/mol
Molecular Formula C54H97O23P
Exact Mass 1144.615826 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID 5Zyk8nPDyDn
Name Ac2PIM2 15:0_18:2
Classification Glycerophospholipids [GP]
Comments Diacylated phosphatidylinositol dimannoside
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 1144.615826358 u
Formula C54H97O23P
InChI InChI=1S/C54H97O23P/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-39(57)70-34-36(72-40(58)31-29-27-25-23-20-16-14-12-10-8-6-4-2)35-71-78(68,69)77-52-50(75-53-48(66)43(61)41(59)37(32-55)73-53)46(64)45(63)47(65)51(52)76-54-49(67)44(62)42(60)38(33-56)74-54/h24,26,28,30,36-38,41-56,59-67H,3-23,25,27,29,31-35H2,1-2H3,(H,68,69)/b26-24+,30-28+
InChIKey KVDOWXXCAHWZQJ-GASNPIGISA-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.CCCCCCCCCCCCCCC(=O)O%10.CCCCCCCCCCCCC\C=C\C=C\C(=O)O%11
Sample Comments theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES