| SpectraBase Spectrum ID |
JC5IzbEN5SL |
| Name |
Ac3PIM2 18:0(methyl)_20:0_18:2 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Triacylated phosphatidylinositol dimannoside |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1494.970692459 u |
| Formula |
C78H143O24P |
| InChI |
InChI=1S/C78H143O24P/c1-5-8-11-14-17-19-21-23-25-26-28-30-31-33-35-41-46-51-62(80)94-55-59(97-64(82)53-48-43-38-37-40-45-50-58(4)49-44-39-16-13-10-7-3)56-96-103(92,93)102-76-74(100-77-72(90)67(85)65(83)60(54-79)98-77)70(88)69(87)71(89)75(76)101-78-73(91)68(86)66(84)61(99-78)57-95-63(81)52-47-42-36-34-32-29-27-24-22-20-18-15-12-9-6-2/h36,42,47,52,58-61,65-79,83-91H,5-35,37-41,43-46,48-51,53-57H2,1-4H3,(H,92,93)/b42-36+,52-47+ |
| InChIKey |
FKSUVSOFXNNKFY-UQUGFNIXSA-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.CCCCCCCCCCCCCCCCCCCC(=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 |
