| SpectraBase Spectrum ID |
7t8r1lcfDN |
| Name |
Ac3PIM2 18:0_16:0_18:2 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Triacylated phosphatidylinositol dimannoside |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1424.892442137 u |
| Formula |
C73H133O24P |
| InChI |
InChI=1S/C73H133O24P/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-58(76)90-53-56-61(79)63(81)68(86)73(94-56)96-70-66(84)64(82)65(83)69(95-72-67(85)62(80)60(78)55(50-74)93-72)71(70)97-98(87,88)91-52-54(51-89-57(75)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)92-59(77)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h39,42,45,48,54-56,60-74,78-86H,4-38,40-41,43-44,46-47,49-53H2,1-3H3,(H,87,88)/b42-39+,48-45+ |
| InChIKey |
ULXNJZBNYGKVLC-UABDQZMVSA-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.CCCCCCCCCCCCCCCCCC(=O)O%10.CCCCCCCCCCCCCCCC(=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 |
