| SpectraBase Spectrum ID |
AkU9CXeIduF |
| Name |
Ac3PIM2 18:0(methyl)_18:2_19:0 |
| 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/c1-5-8-11-14-17-19-21-23-25-27-29-31-33-35-41-46-51-62(80)94-56-60-65(83)67(85)72(90)77(98-60)100-74-70(88)68(86)69(87)73(99-76-71(89)66(84)64(82)59(53-78)97-76)75(74)101-102(91,92)95-55-58(54-93-61(79)50-45-40-34-32-30-28-26-24-22-20-18-15-12-9-6-2)96-63(81)52-47-42-37-36-39-44-49-57(4)48-43-38-16-13-10-7-3/h34,40,45,50,57-60,64-78,82-90H,5-33,35-39,41-44,46-49,51-56H2,1-4H3,(H,91,92)/b40-34+,50-45+ |
| InChIKey |
HFJRRFFTOGOOIO-AYKMIQMZSA-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.CCCCCCCCCCCCC\C=C\C=C\C(=O)O%11.CCCCCCCCCCCCCCCCCCC(=O)O%12 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
