| SpectraBase Spectrum ID |
FJiU5JEFBSj |
| Name |
HexCer 16:3;2O/32:2;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
903.716333698 u |
| Formula |
C54H97NO9 |
| InChI |
InChI=1S/C54H97NO9/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-48(58)53(62)55-46(45-63-54-52(61)51(60)50(59)49(44-56)64-54)47(57)42-40-38-36-34-32-14-12-10-8-6-4-2/h8,10,19-20,22-23,32,34,40,42,46-52,54,56-61H,3-7,9,11-18,21,24-31,33,35-39,41,43-45H2,1-2H3,(H,55,62)/b10-8+,20-19-,23-22-,34-32+,42-40+ |
| InChIKey |
PGXNTSHSXIFDEI-KHTWQMJWNA-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 |
CCCCCCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CC\C=C\CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
