| SpectraBase Spectrum ID |
Ciz2QeFoJfg |
| Name |
PI O-13:1_19:1 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylinositol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
792.515264905 u |
| Formula |
C41H77O12P |
| InChI |
InChI=1S/C41H77O12P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-35(42)52-34(32-50-31-29-27-25-23-21-14-12-10-8-6-4-2)33-51-54(48,49)53-41-39(46)37(44)36(43)38(45)40(41)47/h8,10,17-18,34,36-41,43-47H,3-7,9,11-16,19-33H2,1-2H3,(H,48,49)/b10-8-,18-17- |
| InChIKey |
YVCUZLLCJOHIMZ-QWWZQHMWNA-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 |
CCCCCCCCC\C=C/CCCCCCCC(=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 |
