| SpectraBase Spectrum ID |
7AYGq84E6Re |
| Name |
PI O-19:1_26:1 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylinositol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
974.718715743 u |
| Formula |
C54H103O12P |
| InChI |
InChI=1S/C54H103O12P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-29-31-33-35-37-39-41-43-48(55)65-47(46-64-67(61,62)66-54-52(59)50(57)49(56)51(58)53(54)60)45-63-44-42-40-38-36-34-32-30-28-20-18-16-14-12-10-8-6-4-2/h20-22,28,47,49-54,56-60H,3-19,23-27,29-46H2,1-2H3,(H,61,62)/b22-21-,28-20- |
| InChIKey |
JGDCISOWCUKCMR-ILCCFQCLNA-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/CCCCCCCCC)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 |
