| SpectraBase Spectrum ID |
4IZ515euD4w |
| Name |
PI O-18:1_26:1 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylinositol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
960.703065678 u |
| Formula |
C53H101O12P |
| InChI |
InChI=1S/C53H101O12P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-47(54)64-46(45-63-66(60,61)65-53-51(58)49(56)48(55)50(57)52(53)59)44-62-43-41-39-37-35-33-31-29-20-18-16-14-12-10-8-6-4-2/h18,20-22,46,48-53,55-59H,3-17,19,23-45H2,1-2H3,(H,60,61)/b20-18-,22-21- |
| InChIKey |
OYONMXNDGRAPKM-QHQVFXOCNA-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 |
CCCCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC(COCCCCCCCC\C=C/CCCCCCCC)COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
