| SpectraBase Spectrum ID |
L0z3gk6ZscE |
| Name |
PI O-13:1_22:3 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylinositol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
830.530914970 u |
| Formula |
C44H79O12P |
| InChI |
InChI=1S/C44H79O12P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-38(45)55-37(35-53-34-32-30-28-26-24-14-12-10-8-6-4-2)36-54-57(51,52)56-44-42(49)40(47)39(46)41(48)43(44)50/h8,10-11,13,16-17,19-20,37,39-44,46-50H,3-7,9,12,14-15,18,21-36H2,1-2H3,(H,51,52)/b10-8-,13-11-,17-16-,20-19- |
| InChIKey |
JVQWPYVKEWFLQM-UUIOPBDPNA-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 |
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OC(COCCCCCCCC\C=C/CCC)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 |
