| SpectraBase Spectrum ID |
CyXH8GCkyfj |
| Name |
HexCer 14:3;2O/64:5;2O |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1334.133800056 u |
| Formula |
C84H151NO10 |
| InChI |
InChI=1S/C84H151NO10/c1-3-5-7-9-11-13-14-15-16-17-39-43-46-49-52-56-60-64-68-72-80(89)93-73-69-65-61-57-53-50-47-44-41-38-36-34-32-30-28-26-24-22-20-18-19-21-23-25-27-29-31-33-35-37-40-42-45-48-51-55-59-63-67-71-79(88)85-76(77(87)70-66-62-58-54-12-10-8-6-4-2)75-94-84-83(92)82(91)81(90)78(74-86)95-84/h4,6,11-13,15-16,18-19,22,24,54,66,70,76-78,81-84,86-87,90-92H,3,5,7-10,14,17,20-21,23,25-53,55-65,67-69,71-75H2,1-2H3,(H,85,88)/b6-4+,13-11-,16-15-,19-18-,24-22-,54-12+,70-66+ |
| InChIKey |
UFSHYWRMUXQIRP-VYKFEDFQNA-N |
| Ion Polarity |
P |
| 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+H]+ |
| SMILES |
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCC(=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 |
