| SpectraBase Spectrum ID |
6Xl6oq4ywVJ |
| Name |
Cer 21:1;2O/12:1;(2OH) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide alpha-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
537.475709509 u |
| Formula |
C33H63NO4 |
| InChI |
InChI=1S/C33H63NO4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-23-25-27-31(36)30(29-35)34-33(38)32(37)28-26-24-21-12-10-8-6-4-2/h21,24-25,27,30-32,35-37H,3-20,22-23,26,28-29H2,1-2H3,(H,34,38)/b24-21-,27-25+ |
| InChIKey |
TUMNHDHLTDZHDK-RWRQMXJTNA-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 |
CCCCCCCCCCCCCCCC\C=C\C(O)C(CO)NC(=O)C(O)CC\C=C/CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
