| SpectraBase Spectrum ID |
3d1QXbMZG0b |
| Name |
PI O-20:2_16:2 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylinositol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
844.546565034 u |
| Formula |
C45H81O12P |
| InChI |
InChI=1S/C45H81O12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-54-36-38(37-55-58(52,53)57-45-43(50)41(48)40(47)42(49)44(45)51)56-39(46)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h8,10-11,13-14,16-18,38,40-45,47-51H,3-7,9,12,15,19-37H2,1-2H3,(H,52,53)/b10-8-,13-11-,16-14-,18-17- |
| InChIKey |
XFKJRGYMFVJWEH-ZJCTUUHQNA-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/CCCCCCCCCCOCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
