| SpectraBase Spectrum ID |
8kl8K08sZeb |
| Name |
Ac2PIM2 19:0_18:0(methyl) |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Diacylated phosphatidylinositol dimannoside |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1218.725376809 u |
| Formula |
C59H111O23P |
| InChI |
InChI=1S/C59H111O23P/c1-4-6-8-10-12-13-14-15-16-17-18-19-20-21-27-31-35-45(63)77-41(38-75-44(62)34-30-26-23-22-25-29-33-40(3)32-28-24-11-9-7-5-2)39-76-83(73,74)82-57-55(80-58-53(71)48(66)46(64)42(36-60)78-58)51(69)50(68)52(70)56(57)81-59-54(72)49(67)47(65)43(37-61)79-59/h40-43,46-61,64-72H,4-39H2,1-3H3,(H,73,74) |
| InChIKey |
GHFXVUHSDJUDTH-UHFFFAOYSA-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(CO)C(O)C(O)C3O)C2OP(O)(=O)OCC%10C%11)C(O)C(O)C1O.CCCCCCCCCCCCCCCCCCC(=O)O%10.CCCCCCCCC(C)CCCCCCCCC(=O)O%11 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
