| SpectraBase Spectrum ID |
Hdg7RFhItAF |
| Name |
Ac3PIM2 20:0_18:0_18:2 |
| 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/c1-4-7-10-13-16-19-22-25-28-29-32-35-38-41-44-47-50-53-63(81)96-58(55-93-61(79)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2)56-95-102(91,92)101-75-73(99-76-71(89)66(84)64(82)59(54-78)97-76)69(87)68(86)70(88)74(75)100-77-72(90)67(85)65(83)60(98-77)57-94-62(80)52-49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3/h43,46,49,52,58-60,64-78,82-90H,4-42,44-45,47-48,50-51,53-57H2,1-3H3,(H,91,92)/b46-43+,52-49+ |
| InChIKey |
TXDCKIAGGNULOL-ASYYPWNJSA-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.CCCCCCCCCCCCCCCCCCCC(=O)O%10.CCCCCCCCCCCCCCCCCC(=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 |
