SpectraBase Spectrum ID |
KBQvtI8KAZT |
Name |
Cer 17:1;3O/20:2 |
Classification |
Sphingolipids [SP] |
Comments |
Ceramide non-hydroxyfatty acid-phytospingosine |
Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass |
591.522659702 u |
Formula |
C37H69NO4 |
InChI |
InChI=1S/C37H69NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-36(41)38-34(33-39)37(42)35(40)31-29-27-25-23-21-14-12-10-8-6-4-2/h11,13,16-17,23,25,34-35,37,39-40,42H,3-10,12,14-15,18-22,24,26-33H2,1-2H3,(H,38,41)/b13-11-,17-16-,25-23+ |
InChIKey |
RGJVHMHOOFFGIJ-LVKASMSJNA-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+CH3COO]- |
SMILES |
CCCCCCCC\C=C\CCCC(O)C(O)C(CO)NC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC |
Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |