| SpectraBase Spectrum ID |
9q8wkrUsGR8 |
| Name |
PI O-13:1_11:0 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylinositol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
682.405714455 u |
| Formula |
C33H63O12P |
| InChI |
InChI=1S/C33H63O12P/c1-3-5-7-9-11-13-14-15-17-19-21-23-42-24-26(44-27(34)22-20-18-16-12-10-8-6-4-2)25-43-46(40,41)45-33-31(38)29(36)28(35)30(37)32(33)39/h7,9,26,28-33,35-39H,3-6,8,10-25H2,1-2H3,(H,40,41)/b9-7- |
| InChIKey |
LVSRNEDXTZMSID-CLFYSBASNA-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 |
CCCCCCCCCCC(=O)OC(COCCCCCCCC\C=C/CCC)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 |
