| SpectraBase Spectrum ID |
7eRTN5oYQHe |
| Name |
Ac3PIM2 18:0(methyl)_18:2_18:0(methyl) |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Triacylated phosphatidylinositol dimannoside |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1480.955042394 u |
| Formula |
C77H141O24P |
| InChI |
InChI=1S/C77H141O24P/c1-6-9-12-15-18-19-20-21-22-23-24-25-26-35-42-49-61(79)93-53-58(96-63(81)51-44-37-30-28-34-41-48-57(5)46-39-32-17-14-11-8-3)54-95-102(91,92)101-75-73(99-76-71(89)66(84)64(82)59(52-78)97-76)69(87)68(86)70(88)74(75)100-77-72(90)67(85)65(83)60(98-77)55-94-62(80)50-43-36-29-27-33-40-47-56(4)45-38-31-16-13-10-7-2/h26,35,42,49,56-60,64-78,82-90H,6-25,27-34,36-41,43-48,50-55H2,1-5H3,(H,91,92)/b35-26+,49-42+ |
| InChIKey |
FKWPKHLUTAPYHY-FLZUPLIFSA-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(C%12)C(O)C(O)C3O)C2OP(O)(=O)OCC%10C%11)C(O)C(O)C1O.CCCCCCCCC(C)CCCCCCCCC(=O)O%10.CCCCCCCCCCCCC\C=C\C=C\C(=O)O%11.CCCCCCCCC(C)CCCCCCCCC(=O)O%12 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
