| SpectraBase Spectrum ID |
6wlfvt7aNwe |
| Name |
Ac4PIM2 18:0(methyl)_16:1_18:1_18:0 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Tetraacylated phosphatidylinositol dimannoside |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1705.169057915 u |
| Formula |
C92H169O25P |
| InChI |
InChI=1S/C92H169O25P/c1-6-10-14-18-22-25-28-31-33-36-39-42-45-52-58-64-76(95)109-70-74-80(99)82(101)86(105)92(113-74)116-89-87(114-78(97)66-60-53-46-43-40-37-34-32-29-26-23-19-15-11-7-2)83(102)84(103)88(115-91-85(104)81(100)79(98)73(67-93)112-91)90(89)117-118(106,107)110-69-72(68-108-75(94)63-57-51-44-41-38-35-30-27-24-20-16-12-8-3)111-77(96)65-59-54-48-47-50-56-62-71(5)61-55-49-21-17-13-9-4/h25,28,35,38,71-74,79-93,98-105H,6-24,26-27,29-34,36-37,39-70H2,1-5H3,(H,106,107)/b28-25-,38-35- |
| InChIKey |
YVLIGSMXGAYMNW-URDDEOMTSA-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.CCCCCCCC\C=C/CCCCCC(=O)O%11.CCCCCC\C=C/CCCCCCCCCC(=O)O%12.CCCCCCCCCCCCCCCCCC(=O)O%13 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
