| SpectraBase Spectrum ID |
LZOfLsmhgZO |
| Name |
PI 16:0_18:1;3O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Oxidized phosphatidylinositol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
884.526223510 u |
| Formula |
C43H81O16P |
| InChI |
InChI=1S/C43H81O16P/c1-3-5-7-8-9-10-11-12-13-14-15-18-22-26-36(47)56-30-33(31-57-60(54,55)59-43-41(52)39(50)38(49)40(51)42(43)53)58-37(48)27-23-19-16-17-21-24-32(44)28-29-35(46)34(45)25-20-6-4-2/h28-29,32-35,38-46,49-53H,3-27,30-31H2,1-2H3,(H,54,55)/b29-28+ |
| InChIKey |
KHPXECYDFMPJMP-ZQHSETAFNA-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)CCCCCCCC(O)\C=C\C(O)C(O)CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
