| SpectraBase Spectrum ID |
5ilZKkmAhsX |
| Name |
HexCer 13:2;2O/42:3 |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
985.830969530 u |
| Formula |
C61H111NO8 |
| InChI |
InChI=1S/C61H111NO8/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-47-49-51-57(65)62-54(55(64)50-48-46-44-12-10-8-6-4-2)53-69-61-60(68)59(67)58(66)56(52-63)70-61/h10,12,14-15,17-18,20-21,48,50,54-56,58-61,63-64,66-68H,3-9,11,13,16,19,22-47,49,51-53H2,1-2H3,(H,62,65)/b12-10+,15-14-,18-17-,21-20-,50-48+ |
| InChIKey |
OHKMDYYASKVKSN-WNJYONPTNA-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-H]- |
| SMILES |
CCCCCCC\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCCCCCCCCC(=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 |
