| SpectraBase Spectrum ID |
BK9jajIjxHg |
| Name |
HexCer 29:3;3O(FA 18:2) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
903.679948189 u |
| Formula |
C53H93NO10 |
| InChI |
InChI=1S/C53H93NO10/c1-3-5-7-9-11-13-14-15-16-17-21-25-29-33-37-41-49(58)62-42-38-34-30-26-22-19-18-20-24-28-32-36-40-48(57)54-45(46(56)39-35-31-27-23-12-10-8-6-4-2)44-63-53-52(61)51(60)50(59)47(43-55)64-53/h11-13,15-16,19,22-23,35,39,45-47,50-53,55-56,59-61H,3-10,14,17-18,20-21,24-34,36-38,40-44H2,1-2H3,(H,54,57)/b13-11-,16-15-,22-19-,23-12+,39-35+ |
| InChIKey |
FYTGSKOCFISBHI-FUPGPWAXNA-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 |
CCCCC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCC\C=C/CCCCCOC(=O)CCCCCCC\C=C/C\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
