| SpectraBase Spectrum ID |
1BkreHXaDh5 |
| Name |
HexCer 46:5;3O(FA 19:1) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1153.945999283 u |
| Formula |
C71H127NO10 |
| InChI |
InChI=1S/C71H127NO10/c1-3-5-7-9-11-13-14-15-16-33-36-39-43-47-51-55-59-67(76)80-60-56-52-48-44-40-37-34-31-29-27-25-23-21-19-17-18-20-22-24-26-28-30-32-35-38-42-46-50-54-58-66(75)72-63(64(74)57-53-49-45-41-12-10-8-6-4-2)62-81-71-70(79)69(78)68(77)65(61-73)82-71/h4,6,12,16-17,19,23,25,33,41,53,57,63-65,68-71,73-74,77-79H,3,5,7-11,13-15,18,20-22,24,26-32,34-40,42-52,54-56,58-62H2,1-2H3,(H,72,75)/b6-4+,19-17-,25-23-,33-16-,41-12+,57-53+ |
| InChIKey |
KVYZZOIVQNRWJJ-BEKFEJSDNA-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/CCCCCCCC(=O)OCCCCCCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCCCC(=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 |
