| SpectraBase Spectrum ID |
393WBtOx9wa |
| Name |
HexCer 41:4;3O(FA 16:2) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1041.820798768 u |
| Formula |
C63H111NO10 |
| InChI |
InChI=1S/C63H111NO10/c1-3-5-7-9-11-13-14-27-31-35-39-43-47-51-59(68)72-52-48-44-40-36-32-29-26-24-22-20-18-16-15-17-19-21-23-25-28-30-34-38-42-46-50-58(67)64-55(56(66)49-45-41-37-33-12-10-8-6-4-2)54-73-63-62(71)61(70)60(69)57(53-65)74-63/h4,6-7,9,12-14,17,19,33,45,49,55-57,60-63,65-66,69-71H,3,5,8,10-11,15-16,18,20-32,34-44,46-48,50-54H2,1-2H3,(H,64,67)/b6-4+,9-7-,14-13-,19-17-,33-12+,49-45+ |
| InChIKey |
VMRSWMZKPOYAGO-GXTCZOQYNA-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 |
CCC\C=C/C\C=C/CCCCCCCC(=O)OCCCCCCCCCCCCCC\C=C/CCCCCCCCCCC(=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 |
