| SpectraBase Spectrum ID |
9BqaCXR033k |
| Name |
PE 18:1_20:3;4O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Oxidized phosphatidylethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
831.526163942 u |
| Formula |
C43H78NO12P |
| InChI |
InChI=1S/C43H78NO12P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-23-27-41(47)52-34-37(35-54-57(50,51)53-32-31-44)55-42(48)28-24-20-19-22-26-38-39(46)33-43(49)56-40(38)30-29-36(45)25-21-6-4-2/h12-13,19,22,29-30,36-40,43,45-46,49H,3-11,14-18,20-21,23-28,31-35,44H2,1-2H3,(H,50,51)/b13-12-,22-19-,30-29+ |
| InChIKey |
DOWIBTKPXICFKH-NVZWZELQNA-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)OCCN)OC(=O)CCC\C=C/CC1C(O)CC(O)OC1\C=C\C(O)CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
