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Ac2PIM1 18:2_17:1
SpectraBase Compound ID Ki0cpFLFoVM
InChI InChI=1S/C50H89O18P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(53)65-37(35-63-39(52)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-64-69(61,62)68-49-46(59)44(57)43(56)45(58)48(49)67-50-47(60)42(55)41(54)38(34-51)66-50/h20,22,27,29,31,33,37-38,41-51,54-60H,3-19,21,23-26,28,30,32,34-36H2,1-2H3,(H,61,62)/b22-20-,29-27+,33-31+
InChIKey MOYNZGUUSOMWMG-IJEOPAKJSA-N
Mol Weight 1009.2 g/mol
Molecular Formula C50H89O18P
Exact Mass 1008.578653 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID HfmHcRFf9gB
Name Ac2PIM1 18:2_17:1
Classification Glycerophospholipids [GP]
Comments Diacylated phosphatidylinositol monomannoside
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 1008.578653006 u
Formula C50H89O18P
InChI InChI=1S/C50H89O18P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(53)65-37(35-63-39(52)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-64-69(61,62)68-49-46(59)44(57)43(56)45(58)48(49)67-50-47(60)42(55)41(54)38(34-51)66-50/h20,22,27,29,31,33,37-38,41-51,54-60H,3-19,21,23-26,28,30,32,34-36H2,1-2H3,(H,61,62)/b22-20-,29-27+,33-31+
InChIKey MOYNZGUUSOMWMG-IJEOPAKJSA-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(O)C2OP(O)(=O)OCC%10C%11)C(O)C(O)C1O.CCCCCCCCCCCCC\C=C\C=C\C(=O)O%10.CCCCCCCCC\C=C/CCCCCC(=O)O%11
Sample Comments theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES