| SpectraBase Spectrum ID |
3YzJbm0k4is |
| Name |
PI O-21:0_14:1 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylinositol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
836.577865163 u |
| Formula |
C44H85O12P |
| InChI |
InChI=1S/C44H85O12P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-53-35-37(55-38(45)33-31-29-27-25-23-14-12-10-8-6-4-2)36-54-57(51,52)56-44-42(49)40(47)39(46)41(48)43(44)50/h10,12,37,39-44,46-50H,3-9,11,13-36H2,1-2H3,(H,51,52)/b12-10- |
| InChIKey |
WMKBWUKTTDTXBG-BENRWUELNA-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 |
CCCCCCCCCCCCCCCCCCCCCOCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/CCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
