SpectraBase Spectrum ID |
5UtFNXM7ZvX |
Name |
Cer 12:0;3O/26:2;(2OH) |
Classification |
Sphingolipids [SP] |
Comments |
Ceramide alpha-hydroxy fatty acid-phytospingosine |
Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass |
623.548874450 u |
Formula |
C38H73NO5 |
InChI |
InChI=1S/C38H73NO5/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-36(42)38(44)39-34(33-40)37(43)35(41)31-29-27-10-8-6-4-2/h17-18,20-21,34-37,40-43H,3-16,19,22-33H2,1-2H3,(H,39,44)/b18-17-,21-20- |
InChIKey |
PLXVXAAVFAANSO-KSWDIIKGNA-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\C=C/CCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCC |
Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |