| SpectraBase Spectrum ID |
KRepReGQnd5 |
| Name |
PI 16:0_20:5;2O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Oxidized phosphatidylinositol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
888.500008762 u |
| Formula |
C45H77O15P |
| InChI |
InChI=1S/C45H77O15P/c1-3-5-7-9-11-12-13-14-15-16-17-19-25-31-38(48)57-33-37(34-58-61(55,56)60-45-43(53)41(51)40(50)42(52)44(45)54)59-39(49)32-26-30-36(47)29-24-21-20-23-28-35(46)27-22-18-10-8-6-4-2/h6,8,18,20-24,28-29,35-37,40-47,50-54H,3-5,7,9-17,19,25-27,30-34H2,1-2H3,(H,55,56)/b8-6-,21-20-,22-18-,28-23+,29-24+ |
| InChIKey |
LHKINZULQHQOEP-SSKJHGEDNA-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 |
CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCC(O)\C=C\C=C/C=C/C(O)C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
