| SpectraBase Spectrum ID |
1eUUteZ9cbI |
| Name |
HexCer 19:3;2O/39:4;2O |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1055.836448833 u |
| Formula |
C64H113NO10 |
| InChI |
InChI=1S/C64H113NO10/c1-3-5-7-9-11-13-15-17-27-30-34-38-42-46-50-57(67)56(55-74-64-63(72)62(71)61(70)58(54-66)75-64)65-59(68)51-47-43-39-35-31-28-25-23-21-19-18-20-22-24-26-29-33-37-41-45-49-53-73-60(69)52-48-44-40-36-32-16-14-12-10-8-6-4-2/h12-15,29-30,33-34,41,45-46,50,56-58,61-64,66-67,70-72H,3-11,16-28,31-32,35-40,42-44,47-49,51-55H2,1-2H3,(H,65,68)/b14-12-,15-13+,33-29-,34-30+,45-41-,50-46+ |
| InChIKey |
IDUKYULZKRDCLU-LUEXQUNUNA-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 |
CCCCCC\C=C\CC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCC\C=C/C\C=C/CCOC(=O)CCCCCCC\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
