| SpectraBase Spectrum ID |
GSnidLIBwmX |
| Name |
PE 42:1_19:2 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidylethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1091.922107011 u |
| Formula |
C66H126NO8P |
| InChI |
InChI=1S/C66H126NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-46-48-50-52-54-56-58-65(68)72-62-64(63-74-76(70,71)73-61-60-67)75-66(69)59-57-55-53-51-49-47-44-20-18-16-14-12-10-8-6-4-2/h14,16,20-22,44,64H,3-13,15,17-19,23-43,45-63,67H2,1-2H3,(H,70,71)/b16-14-,22-21-,44-20- |
| InChIKey |
UIGRKOXGDXYLSB-RVKVMPSZNA-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 |
CCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/C\C=C/CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
