| SpectraBase Spectrum ID |
JANzoCMyJue |
| Name |
HexCer 19:1;2O/31:3;2O |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
949.758198511 u |
| Formula |
C56H103NO10 |
| InChI |
InChI=1S/C56H103NO10/c1-3-5-7-9-11-13-15-17-19-22-26-30-34-38-42-49(59)48(47-66-56-55(64)54(63)53(62)50(46-58)67-56)57-51(60)43-39-35-31-27-23-20-18-21-25-29-33-37-41-45-65-52(61)44-40-36-32-28-24-16-14-12-10-8-6-4-2/h20,23,31,35,38,42,48-50,53-56,58-59,62-64H,3-19,21-22,24-30,32-34,36-37,39-41,43-47H2,1-2H3,(H,57,60)/b23-20-,35-31-,42-38+ |
| InChIKey |
UVMCLAYKYQVGCV-NSBCVEMTNA-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 |
CCCCCCCCCCCCCC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CC\C=C/C\C=C/CCCCCCCCOC(=O)CCCCCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
