| SpectraBase Spectrum ID |
2jWGq0pWO7B |
| Name |
HexCer 19:3;2O/32:3 |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
927.752719208 u |
| Formula |
C57H101NO8 |
| InChI |
InChI=1S/C57H101NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45-47-53(61)58-50(49-65-57-56(64)55(63)54(62)52(48-59)66-57)51(60)46-44-42-40-38-36-34-18-16-14-12-10-8-6-4-2/h14-17,20-21,23-24,36,38,44,46,50-52,54-57,59-60,62-64H,3-13,18-19,22,25-35,37,39-43,45,47-49H2,1-2H3,(H,58,61)/b16-14+,17-15-,21-20-,24-23-,38-36+,46-44+ |
| InChIKey |
MVMSRWCQLNRFQF-CDBNMYCWNA-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 |
CCCCCCC\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCC(=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 |
