| SpectraBase Spectrum ID |
IN0fuOETjZx |
| Name |
HexCer 39:4;3O(FA 16:2) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1013.789498639 u |
| Formula |
C61H107NO10 |
| InChI |
InChI=1S/C61H107NO10/c1-3-5-7-9-11-13-14-25-29-33-37-41-45-49-57(66)70-50-46-42-38-34-30-27-24-22-20-18-16-15-17-19-21-23-26-28-32-36-40-44-48-56(65)62-53(54(64)47-43-39-35-31-12-10-8-6-4-2)52-71-61-60(69)59(68)58(67)55(51-63)72-61/h4,6-7,9,12-14,17,19,31,43,47,53-55,58-61,63-64,67-69H,3,5,8,10-11,15-16,18,20-30,32-42,44-46,48-52H2,1-2H3,(H,62,65)/b6-4+,9-7-,14-13-,19-17-,31-12+,47-43+ |
| InChIKey |
MIELVAPZYMVNDX-ZPSWQOGJNA-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/C\C=C/CCCCCCCC(=O)OCCCCCCCCCCCCC\C=C/CCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CC\C=C\C |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
