| SpectraBase Spectrum ID |
5hyV57FyZ2n |
| Name |
HexCer 52:5;3O(FA 16:1) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1195.992949477 u |
| Formula |
C74H133NO10 |
| InChI |
InChI=1S/C74H133NO10/c1-3-5-7-9-11-13-14-38-42-46-50-54-58-62-70(79)83-63-59-55-51-47-43-40-37-35-33-31-29-27-25-23-21-19-17-15-16-18-20-22-24-26-28-30-32-34-36-39-41-45-49-53-57-61-69(78)75-66(67(77)60-56-52-48-44-12-10-8-6-4-2)65-84-74-73(82)72(81)71(80)68(64-76)85-74/h4,6,12-14,17,19,23,25,44,56,60,66-68,71-74,76-77,80-82H,3,5,7-11,15-16,18,20-22,24,26-43,45-55,57-59,61-65H2,1-2H3,(H,75,78)/b6-4+,14-13-,19-17-,25-23-,44-12+,60-56+ |
| InChIKey |
QMRTYMCWKMYRIM-OTGULQQDNA-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 |
CCCCCC\C=C/CCCCCCCC(=O)OCCCCCCCCCCCCC\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 |
