| SpectraBase Spectrum ID |
2cCBEAXnRN8 |
| Name |
Ac4PIM2 18:0(methyl)_16:0_16:1_18:0(methyl) |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Tetraacylated phosphatidylinositol dimannoside |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1693.169057915 u |
| Formula |
C91H169O25P |
| InChI |
InChI=1S/C91H169O25P/c1-7-11-15-19-23-25-27-29-31-33-35-45-53-61-74(93)107-66-71(110-76(95)63-55-47-39-37-43-51-59-69(5)57-49-41-21-17-13-9-3)67-109-117(105,106)116-89-87(114-90-84(103)80(99)78(97)72(65-92)111-90)83(102)82(101)86(113-77(96)64-56-48-40-38-44-52-60-70(6)58-50-42-22-18-14-10-4)88(89)115-91-85(104)81(100)79(98)73(112-91)68-108-75(94)62-54-46-36-34-32-30-28-26-24-20-16-12-8-2/h30,32,69-73,78-92,97-104H,7-29,31,33-68H2,1-6H3,(H,105,106)/b32-30- |
| InChIKey |
XYNQAMVDKZDOOC-GCUVURNUSA-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%13C(OC3OC(C%12)C(O)C(O)C3O)C2OP(O)(=O)OCC%10C%11)C(O)C(O)C1O.CCCCCCCCC(C)CCCCCCCCC(=O)O%10.CCCCCCCCCCCCCCCC(=O)O%11.CCCCCCCC\C=C/CCCCCC(=O)O%12.CCCCCCCCC(C)CCCCCCCCC(=O)O%13 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
