| SpectraBase Spectrum ID |
3shifJWBdCp |
| Name |
HexCer 13:0;2O/30:8 |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide non-hydroxyfatty acid-dihydrosphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
811.596218564 u |
| Formula |
C49H81NO8 |
| InChI |
InChI=1S/C49H81NO8/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-45(53)50-42(43(52)38-36-34-32-12-10-8-6-4-2)41-57-49-48(56)47(55)46(54)44(40-51)58-49/h5,7,11,13,15-16,18-19,21-22,24-25,27-28,30-31,42-44,46-49,51-52,54-56H,3-4,6,8-10,12,14,17,20,23,26,29,32-41H2,1-2H3,(H,50,53)/b7-5-,13-11-,16-15-,19-18-,22-21-,25-24-,28-27-,31-30- |
| InChIKey |
ZCIRZYZEQBBWOG-KAGZCIFDNA-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(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
