| SpectraBase Spectrum ID |
bK6XPtG4P0 |
| Name |
Ac3PIM2 14:0_15:0_18:2 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Triacylated phosphatidylinositol dimannoside |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1354.814191815 u |
| Formula |
C68H123O24P |
| InChI |
InChI=1S/C68H123O24P/c1-4-7-10-13-16-19-22-24-25-26-29-31-34-37-40-43-53(71)85-48-51-56(74)58(76)63(81)68(89-51)91-65-61(79)59(77)60(78)64(90-67-62(80)57(75)55(73)50(45-69)88-67)66(65)92-93(82,83)86-47-49(87-54(72)44-41-38-35-32-27-21-18-15-12-9-6-3)46-84-52(70)42-39-36-33-30-28-23-20-17-14-11-8-5-2/h34,37,40,43,49-51,55-69,73-81H,4-33,35-36,38-39,41-42,44-48H2,1-3H3,(H,82,83)/b37-34+,43-40+ |
| InChIKey |
YGNWTNGZYQVWEZ-WKLQJYQYSA-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.CCCCCCCCCCCCCCC(=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 |
