| SpectraBase Spectrum ID |
L4r342CRxmc |
| Name |
PI 18:0_20:6;O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Oxidized phosphatidylinositol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
898.520744208 u |
| Formula |
C47H79O14P |
| InChI |
InChI=1S/C47H79O14P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-33-40(48)57-35-37(36-58-62(55,56)61-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)34-30-32-39-38(60-39)31-28-26-24-22-20-16-14-12-10-8-6-4-2/h6,8,12,14,20,22,24,26,28,31,37-39,42-47,50-54H,3-5,7,9-11,13,15-19,21,23,25,27,29-30,32-36H2,1-2H3,(H,55,56)/b8-6-,14-12-,22-20-,26-24+,31-28+ |
| InChIKey |
SAOPAIZGMIOVNG-GTJZUOQONA-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)CCCC1OC1\C=C\C=C\C=C/C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
