| SpectraBase Spectrum ID |
72gL677yJ9D |
| Name |
Cer 16:1;2O/16:2;(3OH) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide beta-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
521.444409380 u |
| Formula |
C32H59NO4 |
| InChI |
InChI=1S/C32H59NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-29(35)27-32(37)33-30(28-34)31(36)26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,23-26,29-31,34-36H,3-16,18,20-22,27-28H2,1-2H3,(H,33,37)/b19-17-,25-23-,26-24+ |
| InChIKey |
UHZGKAVXXLHMEI-UWSGKTCKNA-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 |
CCCCCCCCCCC\C=C\C(O)C(CO)NC(=O)CC(O)\C=C/C\C=C/CCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
