| SpectraBase Spectrum ID |
L3sQtbK8fen |
| Name |
PI 18:1_22:6;2O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Oxidized phosphatidylinositol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
940.531308891 u |
| Formula |
C49H81O15P |
| InChI |
InChI=1S/C49H81O15P/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-23-30-35-42(52)61-37-41(38-62-65(59,60)64-49-47(57)45(55)44(54)46(56)48(49)58)63-43(53)36-31-24-21-18-15-14-16-19-22-28-33-40(51)34-29-26-25-27-32-39(2)50/h10-11,14-15,19,21-22,24,26-29,32-33,39-41,44-51,54-58H,3-9,12-13,16-18,20,23,25,30-31,34-38H2,1-2H3,(H,59,60)/b11-10-,15-14+,22-19+,24-21+,29-26+,32-27-,33-28- |
| InChIKey |
INKFFILOUZHCLC-GKBARTFCNA-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 |
CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CC\C=C\C\C=C\C\C=C\C=C/C(O)C\C=C\C\C=C/C(C)O |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
