| SpectraBase Spectrum ID |
9W2r1ZdYy8A |
| Name |
HexCer 13:2;2O/20:2 |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
679.502318178 u |
| Formula |
C39H69NO8 |
| InChI |
InChI=1S/C39H69NO8/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-25-27-29-35(43)40-32(33(42)28-26-24-22-12-10-8-6-4-2)31-47-39-38(46)37(45)36(44)34(30-41)48-39/h10-13,15-16,26,28,32-34,36-39,41-42,44-46H,3-9,14,17-25,27,29-31H2,1-2H3,(H,40,43)/b12-10+,13-11-,16-15-,28-26+ |
| InChIKey |
LYKXDPALFIBJFC-YGJJNZTRNA-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 |
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
