| SpectraBase Spectrum ID |
7i0pQzoys8D |
| Name |
HexCer 20:3;2O/44:2 |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1111.971820110 u |
| Formula |
C70H129NO8 |
| InChI |
InChI=1S/C70H129NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-46-48-50-52-54-56-58-60-66(74)71-63(62-78-70-69(77)68(76)67(75)65(61-72)79-70)64(73)59-57-55-53-51-49-47-45-18-16-14-12-10-8-6-4-2/h15-18,20-21,49,51,57,59,63-65,67-70,72-73,75-77H,3-14,19,22-48,50,52-56,58,60-62H2,1-2H3,(H,71,74)/b17-15-,18-16+,21-20-,51-49+,59-57+ |
| InChIKey |
VSDQCCYXUFKMIX-YAEAHZJDNA-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 |
CCCCCCC\C=C\CC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC\C=C/C\C=C/CCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
