| SpectraBase Spectrum ID |
IAYf0Ybm06L |
| Name |
PI O-21:2_26:2 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylinositol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
998.718715743 u |
| Formula |
C56H103O12P |
| InChI |
InChI=1S/C56H103O12P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-29-31-33-35-37-39-41-43-45-50(57)67-49(48-66-69(63,64)68-56-54(61)52(59)51(58)53(60)55(56)62)47-65-46-44-42-40-38-36-34-32-30-28-22-20-18-16-14-12-10-8-6-4-2/h14-17,20-23,49,51-56,58-62H,3-13,18-19,24-48H2,1-2H3,(H,63,64)/b16-14-,17-15-,22-20-,23-21- |
| InChIKey |
FHJKUCLXAGQZPC-ZPPAUJSGNA-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 |
CCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCC\C=C/C\C=C/CCCCCC)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 |
