| SpectraBase Spectrum ID |
96U0kgUhzC0 |
| Name |
Ac2PIM2 16:1_18:1 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Diacylated phosphatidylinositol dimannoside |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1158.631476423 u |
| Formula |
C55H99O23P |
| InChI |
InChI=1S/C55H99O23P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-40(58)71-35-37(73-41(59)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)36-72-79(69,70)78-53-51(76-54-49(67)44(62)42(60)38(33-56)74-54)47(65)46(64)48(66)52(53)77-55-50(68)45(63)43(61)39(34-57)75-55/h13,15,19,22,37-39,42-57,60-68H,3-12,14,16-18,20-21,23-36H2,1-2H3,(H,69,70)/b15-13-,22-19- |
| InChIKey |
WOUOOXKSVXBHTM-PAAGGKAGSA-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.CCCCCC\C=C/CCCCCCCCCC(=O)O%11 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
