| SpectraBase Spectrum ID |
LnkEMEaKEgR |
| Name |
PI O-12:0_22:3 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylinositol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
818.530914970 u |
| Formula |
C43H79O12P |
| InChI |
InChI=1S/C43H79O12P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-37(44)54-36(34-52-33-31-29-27-25-14-12-10-8-6-4-2)35-53-56(50,51)55-43-41(48)39(46)38(45)40(47)42(43)49/h11,13,16-17,19-20,36,38-43,45-49H,3-10,12,14-15,18,21-35H2,1-2H3,(H,50,51)/b13-11-,17-16-,20-19- |
| InChIKey |
YIROQKLNKCAGAV-NKTIKPMXNA-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 |
CCCCCCCCCCCCOCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
