| SpectraBase Spectrum ID |
CQIRApguxSL |
| Name |
PE O-28:4_5:0 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
683.488990589 u |
| Formula |
C38H70NO7P |
| InChI |
InChI=1S/C38H70NO7P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-33-43-35-37(46-38(40)31-6-4-2)36-45-47(41,42)44-34-32-39/h5,7,9-10,12-13,15-16,37H,3-4,6,8,11,14,17-36,39H2,1-2H3,(H,41,42)/b7-5-,10-9-,13-12-,16-15- |
| InChIKey |
YAIDBPVSALKCJQ-KUXGPOOQNA-N |
| Ion Polarity |
P |
| 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 |
CCCCC(=O)OC(COCCCCCCCCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(O)(=O)OCCN |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
