| SpectraBase Spectrum ID |
1gXt4mNvfwv |
| Name |
PI O-22:3_18:0 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylinositol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
902.624815356 u |
| Formula |
C49H91O12P |
| InChI |
InChI=1S/C49H91O12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39-58-40-42(41-59-62(56,57)61-49-47(54)45(52)44(51)46(53)48(49)55)60-43(50)38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,42,44-49,51-55H,3-10,12,14-16,18,20,23-41H2,1-2H3,(H,56,57)/b13-11-,19-17-,22-21- |
| InChIKey |
CTFMTSVMUYJGOE-WDTHWMLCNA-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 |
CCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)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 |
