| SpectraBase Spectrum ID |
8WVFl2edHM |
| Name |
Ac2PIM2 16:1_18:0(methyl) |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Diacylated phosphatidylinositol dimannoside |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1174.662776552 u |
| Formula |
C56H103O23P |
| InChI |
InChI=1S/C56H103O23P/c1-4-6-8-10-12-13-14-15-16-17-18-24-28-32-42(60)74-38(35-72-41(59)31-27-23-20-19-22-26-30-37(3)29-25-21-11-9-7-5-2)36-73-80(70,71)79-54-52(77-55-50(68)45(63)43(61)39(33-57)75-55)48(66)47(65)49(67)53(54)78-56-51(69)46(64)44(62)40(34-58)76-56/h15-16,37-40,43-58,61-69H,4-14,17-36H2,1-3H3,(H,70,71)/b16-15- |
| InChIKey |
BYKUUQAQUVNCTC-NXVVXOECSA-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.CCCCCCCC\C=C/CCCCCC(=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 |
