| SpectraBase Spectrum ID |
33Sv9ycZBkn |
| Name |
HexCer 31:5;3O(FA 19:2) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
941.695598253 u |
| Formula |
C56H95NO10 |
| InChI |
InChI=1S/C56H95NO10/c1-3-5-7-9-11-13-15-16-17-18-21-24-28-32-36-40-44-52(61)65-45-41-37-33-29-25-22-19-20-23-27-31-35-39-43-51(60)57-48(47-66-56-55(64)54(63)53(62)50(46-58)67-56)49(59)42-38-34-30-26-14-12-10-8-6-4-2/h6,8,13-15,17-18,20,23,26,31,35,38,42,48-50,53-56,58-59,62-64H,3-5,7,9-12,16,19,21-22,24-25,27-30,32-34,36-37,39-41,43-47H2,1-2H3,(H,57,60)/b8-6+,15-13-,18-17-,23-20-,26-14+,35-31-,42-38+ |
| InChIKey |
IMNJEBBCAXUVHG-IFDOQBMVNA-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 |
CCCCCC\C=C/C\C=C/CCCCCCCC(=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 |
