| SpectraBase Spectrum ID |
5cvTnlAPDG9 |
| Name |
Ac2PIM2 18:1_18:2 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Diacylated phosphatidylinositol dimannoside |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1184.647126487 u |
| Formula |
C57H101O23P |
| InChI |
InChI=1S/C57H101O23P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(60)73-37-39(75-43(61)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-74-81(71,72)80-55-53(78-56-51(69)46(64)44(62)40(35-58)76-56)49(67)48(66)50(68)54(55)79-57-52(70)47(65)45(63)41(36-59)77-57/h14,16,27,29,31,33,39-41,44-59,62-70H,3-13,15,17-26,28,30,32,34-38H2,1-2H3,(H,71,72)/b16-14-,29-27+,33-31+ |
| InChIKey |
DFFNXFJIVKNDCV-ZNQGNIPDSA-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.CCCCCC\C=C/CCCCCCCCCC(=O)O%10.CCCCCCCCCCCCC\C=C\C=C\C(=O)O%11 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
