| SpectraBase Spectrum ID |
9DEgC30QPQ0 |
| Name |
HexCer 19:3;2O/36:3 |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
983.815319466 u |
| Formula |
C61H109NO8 |
| InChI |
InChI=1S/C61H109NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-39-41-43-45-47-49-51-57(65)62-54(53-69-61-60(68)59(67)58(66)56(52-63)70-61)55(64)50-48-46-44-42-40-38-18-16-14-12-10-8-6-4-2/h14-17,20-21,23-24,40,42,48,50,54-56,58-61,63-64,66-68H,3-13,18-19,22,25-39,41,43-47,49,51-53H2,1-2H3,(H,62,65)/b16-14+,17-15-,21-20-,24-23-,42-40+,50-48+ |
| InChIKey |
GAEDTIBYGQRFKJ-MQOPJQHWNA-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 |
CCCCCCC\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCCC(=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 |
