| SpectraBase Spectrum ID |
CeXFUlT9qr5 |
| Name |
PI O-17:1_24:3 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylinositol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
914.624815356 u |
| Formula |
C50H91O12P |
| InChI |
InChI=1S/C50H91O12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-44(51)61-43(42-60-63(57,58)62-50-48(55)46(53)45(52)47(54)49(50)56)41-59-40-38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h15-18,20-21,23-24,43,45-50,52-56H,3-14,19,22,25-42H2,1-2H3,(H,57,58)/b17-15-,18-16-,21-20-,24-23- |
| InChIKey |
JQYLXCDRMJWONV-PVXSSZKUNA-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/CCCCCCCCOCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
