| SpectraBase Spectrum ID |
K8lBXtw1g8d |
| Name |
HexCer 16:2;2O/17:1;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
697.512882861 u |
| Formula |
C39H71NO9 |
| InChI |
InChI=1S/C39H71NO9/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-33(43)38(47)40-31(30-48-39-37(46)36(45)35(44)34(29-41)49-39)32(42)27-25-23-21-19-17-14-12-10-8-6-4-2/h17-20,25,27,31-37,39,41-46H,3-16,21-24,26,28-30H2,1-2H3,(H,40,47)/b19-17+,20-18-,27-25+ |
| InChIKey |
XXKRSMMANXHVMF-HAVBQLFONA-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 |
CCCCCCCCC\C=C/CCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
