| SpectraBase Spectrum ID |
9ql2zsWNEt1 |
| Name |
PE-Cer 16:3;2O/19:0 |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide phosphoethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
670.504975006 u |
| Formula |
C37H71N2O6P |
| InChI |
InChI=1S/C37H71N2O6P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-31-37(41)39-35(34-45-46(42,43)44-33-32-38)36(40)30-28-26-24-22-20-14-12-10-8-6-4-2/h8,10,20,22,28,30,35-36,40H,3-7,9,11-19,21,23-27,29,31-34,38H2,1-2H3,(H,39,41)(H,42,43)/b10-8+,22-20+,30-28+ |
| InChIKey |
JWWWZBYKXPEZMI-QQRGBGJANA-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 |
CCCCCCCCCCCCCCCCCCC(=O)NC(COP(O)(=O)OCCN)C(O)\C=C\CC\C=C\CC\C=C\CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
