| SpectraBase Spectrum ID |
9S3LVWcPfsQ |
| Name |
HexCer 13:2;2O/22:4 |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
703.502318178 u |
| Formula |
C41H69NO8 |
| InChI |
InChI=1S/C41H69NO8/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-25-27-29-31-37(45)42-34(35(44)30-28-26-24-12-10-8-6-4-2)33-49-41-40(48)39(47)38(46)36(32-43)50-41/h5,7,10-13,15-16,18-19,28,30,34-36,38-41,43-44,46-48H,3-4,6,8-9,14,17,20-27,29,31-33H2,1-2H3,(H,42,45)/b7-5-,12-10+,13-11-,16-15-,19-18-,30-28+ |
| InChIKey |
MNWUWTRFGFBION-MYFNFZSTNA-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 |
CCCC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
