| SpectraBase Spectrum ID |
FIy6YW6iX3B |
| Name |
HexCer 19:3;2O/48:3;2O |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1183.992949477 u |
| Formula |
C73H133NO10 |
| InChI |
InChI=1S/C73H133NO10/c1-3-5-7-9-11-13-15-16-36-40-43-47-51-55-59-66(76)65(64-83-73-72(81)71(80)70(79)67(63-75)84-73)74-68(77)60-56-52-48-44-41-37-34-32-30-28-26-24-22-20-18-17-19-21-23-25-27-29-31-33-35-38-42-46-50-54-58-62-82-69(78)61-57-53-49-45-39-14-12-10-8-6-4-2/h13,15,19,21,25,27,40,43,55,59,65-67,70-73,75-76,79-81H,3-12,14,16-18,20,22-24,26,28-39,41-42,44-54,56-58,60-64H2,1-2H3,(H,74,77)/b15-13+,21-19-,27-25-,43-40+,59-55+ |
| InChIKey |
HWGLKGMHPVTMOW-AMNZAWLGNA-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 |
CCCCCCCCCCCCCC(=O)OCCCCCCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CC\C=C\CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
