| SpectraBase Spectrum ID |
76XPKt7GSaA |
| Name |
PI O-26:3_20:4 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylinositol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
978.656115485 u |
| Formula |
C55H95O12P |
| InChI |
InChI=1S/C55H95O12P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-29-31-33-35-37-39-41-43-45-64-46-48(47-65-68(62,63)67-55-53(60)51(58)50(57)52(59)54(55)61)66-49(56)44-42-40-38-36-34-32-30-28-20-18-16-14-12-10-8-6-4-2/h6,8,12,14-15,17-18,20-22,24-25,30,32,48,50-55,57-61H,3-5,7,9-11,13,16,19,23,26-29,31,33-47H2,1-2H3,(H,62,63)/b8-6-,14-12-,17-15-,20-18-,22-21-,25-24-,32-30- |
| InChIKey |
QGRCIRXKEFSVRC-FATJVZFQNA-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 |
CCCCCCC\C=C/C\C=C/C\C=C/CCCCCCCCCCCOCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
