| SpectraBase Spectrum ID |
Ieupcnkm7Nh |
| Name |
HexCer 31:5;3O(FA 21:2) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
969.726898382 u |
| Formula |
C58H99NO10 |
| InChI |
InChI=1S/C58H99NO10/c1-3-5-7-9-11-13-15-16-17-18-19-20-23-26-30-34-38-42-46-54(63)67-47-43-39-35-31-27-24-21-22-25-29-33-37-41-45-53(62)59-50(49-68-58-57(66)56(65)55(64)52(48-60)69-58)51(61)44-40-36-32-28-14-12-10-8-6-4-2/h6,8,13-15,17-18,22,25,28,33,37,40,44,50-52,55-58,60-61,64-66H,3-5,7,9-12,16,19-21,23-24,26-27,29-32,34-36,38-39,41-43,45-49H2,1-2H3,(H,59,62)/b8-6+,15-13-,18-17-,25-22-,28-14+,37-33-,44-40+ |
| InChIKey |
AWDYYGPQPLSYTP-PPVMOQOFNA-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/C\C=C/CCCCCCCCCC(=O)OCCCCCCCC\C=C/C\C=C/CCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CC\C=C\CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
