| SpectraBase Spectrum ID |
BJMj5Legyp7 |
| Name |
PI 18:0_22:6;3O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Oxidized phosphatidylinositol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
958.541873575 u |
| Formula |
C49H83O16P |
| InChI |
InChI=1S/C49H83O16P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-22-28-34-42(53)62-36-39(37-63-66(60,61)65-49-47(58)45(56)44(55)46(57)48(49)59)64-43(54)35-29-23-26-31-38(50)30-25-20-18-19-21-27-33-41(52)40(51)32-24-6-4-2/h6,18-21,23-27,30,33,38-41,44-52,55-59H,3-5,7-17,22,28-29,31-32,34-37H2,1-2H3,(H,60,61)/b20-18+,21-19-,24-6-,26-23+,30-25+,33-27+ |
| InChIKey |
MKPQHGXTTOLCLJ-ASAZBHDUNA-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 |
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CC\C=C\CC(O)\C=C\C=C\C=C/C=C/C(O)C(O)C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
