| SpectraBase Spectrum ID |
KazqH9jNtrG |
| Name |
PI 18:1_22:6;O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Oxidized phosphatidylinositol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
924.536394272 u |
| Formula |
C49H81O14P |
| InChI |
InChI=1S/C49H81O14P/c1-3-4-5-6-7-8-9-10-14-18-21-24-27-30-33-36-42(51)60-38-41(39-61-64(58,59)63-49-47(56)45(54)44(53)46(55)48(49)57)62-43(52)37-34-31-28-25-22-19-16-13-11-12-15-17-20-23-26-29-32-35-40(2)50/h10-11,13-15,17,19,22-23,26,28,31-32,35,40-41,44-50,53-57H,3-9,12,16,18,20-21,24-25,27,29-30,33-34,36-39H2,1-2H3,(H,58,59)/b13-11+,14-10-,17-15+,22-19+,26-23+,31-28+,35-32- |
| InChIKey |
ZCFKQAKAWDQJGH-BCNWTOFYNA-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\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 |
