| SpectraBase Spectrum ID |
6A6a4qjhhBt |
| Name |
Ac3PIM2 18:2_14:0_18:0(methyl) |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Triacylated phosphatidylinositol dimannoside |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1410.876792072 u |
| Formula |
C72H131O24P |
| InChI |
InChI=1S/C72H131O24P/c1-5-8-11-14-17-19-21-22-23-24-26-28-30-37-42-47-58(76)91-53(49-88-56(74)45-40-35-29-27-25-20-18-15-12-9-6-2)50-90-97(86,87)96-70-68(94-71-66(84)61(79)59(77)54(48-73)92-71)64(82)63(81)65(83)69(70)95-72-67(85)62(80)60(78)55(93-72)51-89-57(75)46-41-36-32-31-34-39-44-52(4)43-38-33-16-13-10-7-3/h30,37,42,47,52-55,59-73,77-85H,5-29,31-36,38-41,43-46,48-51H2,1-4H3,(H,86,87)/b37-30+,47-42+ |
| InChIKey |
PYKXCECFBLWFQB-DRZKWHLOSA-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.CCCCCCCCCCCCC\C=C\C=C\C(=O)O%10.CCCCCCCCCCCCCC(=O)O%11.CCCCCCCCC(C)CCCCCCCCC(=O)O%12 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
