| SpectraBase Spectrum ID |
HQmbA8zYBkm |
| Name |
Cer 21:1;3O/16:2;(2OH) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide alpha-hydroxy fatty acid-phytospingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
607.517574321 u |
| Formula |
C37H69NO5 |
| InChI |
InChI=1S/C37H69NO5/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-34(40)36(42)33(32-39)38-37(43)35(41)31-29-27-25-23-20-16-14-12-10-8-6-4-2/h20,22-24,27,29,33-36,39-42H,3-19,21,25-26,28,30-32H2,1-2H3,(H,38,43)/b23-20-,24-22+,29-27- |
| InChIKey |
ZGVGRNXMUQKDPZ-LTIOSTNSNA-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+HCOO]- |
| SMILES |
CCCCCCCCCCCC\C=C\CCCC(O)C(O)C(CO)NC(=O)C(O)C\C=C/C\C=C/CCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
