| SpectraBase Spectrum ID |
IXbuZuRGb8l |
| Name |
PE-Cer 19:3;2O/22:2;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide phosphoethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
766.562489883 u |
| Formula |
C43H79N2O7P |
| InChI |
InChI=1S/C43H79N2O7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-40(46)38-43(48)45-41(39-52-53(49,50)51-37-36-44)42(47)35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13-17,25,27,33,35,40-42,46-47H,3-10,12,18-24,26,28-32,34,36-39,44H2,1-2H3,(H,45,48)(H,49,50)/b13-11-,16-14+,17-15-,27-25+,35-33+ |
| InChIKey |
AKDFRIDJLBHWRT-NQWYOIJANA-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 |
CCCCCC\C=C\CC\C=C\CC\C=C\C(O)C(COP(O)(=O)OCCN)NC(=O)CC(O)CCCCCCCCCC\C=C/C=C\CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
