| SpectraBase Spectrum ID |
FssAXiopA8P |
| Name |
Ac3PIM2 14:0_18:2_18:2 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Triacylated phosphatidylinositol dimannoside |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1392.829841879 u |
| Formula |
C71H125O24P |
| InChI |
InChI=1S/C71H125O24P/c1-4-7-10-13-16-19-22-24-26-28-31-33-36-39-42-45-55(73)87-49-52(90-57(75)47-44-41-38-35-30-21-18-15-12-9-6-3)50-89-96(85,86)95-69-67(93-70-65(83)60(78)58(76)53(48-72)91-70)63(81)62(80)64(82)68(69)94-71-66(84)61(79)59(77)54(92-71)51-88-56(74)46-43-40-37-34-32-29-27-25-23-20-17-14-11-8-5-2/h36-37,39-40,42-43,45-46,52-54,58-72,76-84H,4-35,38,41,44,47-51H2,1-3H3,(H,85,86)/b39-36+,40-37+,45-42+,46-43+ |
| InChIKey |
CFKOGUPDAHAYQY-RPDYOWPPSA-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.CCCCCCCCCCCCCC(=O)O%10.CCCCCCCCCCCCC\C=C\C=C\C(=O)O%11.CCCCCCCCCCCCC\C=C\C=C\C(=O)O%12 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
