| SpectraBase Spectrum ID |
I8Xc0fLW3vZ |
| Name |
PI O-17:1_26:3 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylinositol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
942.656115485 u |
| Formula |
C52H95O12P |
| InChI |
InChI=1S/C52H95O12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-46(53)63-45(44-62-65(59,60)64-52-50(57)48(55)47(54)49(56)51(52)58)43-61-42-40-38-36-34-32-30-28-18-16-14-12-10-8-6-4-2/h15-18,20-21,23-24,45,47-52,54-58H,3-14,19,22,25-44H2,1-2H3,(H,59,60)/b17-15-,18-16-,21-20-,24-23- |
| InChIKey |
QYLJPIZEPLVLJB-PVXSSZKUNA-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/CCCCCCCCOCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCCCC\C=C/C\C=C/C\C=C/CCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
