| SpectraBase Spectrum ID |
1LT5FGHaAJH |
| Name |
HexCer 12:2;2O/28:3 |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
775.596218564 u |
| Formula |
C46H81NO8 |
| InChI |
InChI=1S/C46H81NO8/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-42(50)47-39(40(49)35-33-31-29-10-8-6-4-2)38-54-46-45(53)44(52)43(51)41(37-48)55-46/h8,10,13-14,16-17,19-20,33,35,39-41,43-46,48-49,51-53H,3-7,9,11-12,15,18,21-32,34,36-38H2,1-2H3,(H,47,50)/b10-8+,14-13-,17-16-,20-19-,35-33+ |
| InChIKey |
XXFFNFIQNRGXDX-MWMICDSZNA-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 |
CCCCCCC\C=C/C\C=C/C\C=C/CCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
