| SpectraBase Spectrum ID |
CKhmhxubrwQ |
| Name |
HexCer 12:2;2O/26:5 |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
743.533618307 u |
| Formula |
C44H73NO8 |
| InChI |
InChI=1S/C44H73NO8/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-40(48)45-37(38(47)33-31-29-27-10-8-6-4-2)36-52-44-43(51)42(50)41(49)39(35-46)53-44/h5,7-8,10-12,14-15,17-18,20-21,31,33,37-39,41-44,46-47,49-51H,3-4,6,9,13,16,19,22-30,32,34-36H2,1-2H3,(H,45,48)/b7-5-,10-8+,12-11-,15-14-,18-17-,21-20-,33-31+ |
| InChIKey |
ZIZCQGHCCIFJLU-CUWVJHKNNA-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 |
CCC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCC\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 |
