| SpectraBase Spectrum ID |
KwzXrKv7qXy |
| Name |
PI O-13:1_24:5 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylinositol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
854.530914970 u |
| Formula |
C46H79O12P |
| InChI |
InChI=1S/C46H79O12P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-27-29-31-33-35-40(47)57-39(37-55-36-34-32-30-28-26-14-12-10-8-6-4-2)38-56-59(53,54)58-46-44(51)42(49)41(48)43(50)45(46)52/h5,7-8,10-11,13,16-17,19-20,22-23,39,41-46,48-52H,3-4,6,9,12,14-15,18,21,24-38H2,1-2H3,(H,53,54)/b7-5-,10-8-,13-11-,17-16-,20-19-,23-22- |
| InChIKey |
MTMLXMFDYCFKGH-QPMKVPOANA-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 |
CCC\C=C/CCCCCCCCOCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
