| SpectraBase Spectrum ID |
CbsHXoYNIYZ |
| Name |
PI O-15:1_20:5 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylinositol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
826.499614841 u |
| Formula |
C44H75O12P |
| InChI |
InChI=1S/C44H75O12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-38(45)55-37(35-53-34-32-30-28-26-24-22-16-14-12-10-8-6-4-2)36-54-57(51,52)56-44-42(49)40(47)39(46)41(48)43(44)50/h5,7,11-14,17-18,20-21,25,27,37,39-44,46-50H,3-4,6,8-10,15-16,19,22-24,26,28-36H2,1-2H3,(H,51,52)/b7-5-,13-11-,14-12-,18-17-,21-20-,27-25- |
| InChIKey |
ZPBCUFJYMHPKJB-BQLKAJHINA-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 |
CCCCC\C=C/CCCCCCCCOCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCC\C=C/C\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 |
