| SpectraBase Spectrum ID |
IzAesE9IWt3 |
| Name |
HexCer 37:3;2O/26:2 |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1097.956170045 u |
| Formula |
C69H127NO8 |
| InChI |
InChI=1S/C69H127NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-37-38-40-42-44-46-48-50-52-54-56-58-63(72)62(61-77-69-68(76)67(75)66(74)64(60-71)78-69)70-65(73)59-57-55-53-51-49-47-45-43-41-39-36-26-24-22-20-18-16-14-12-10-8-6-4-2/h16,18,22,24,40,42,48,50,56,58,62-64,66-69,71-72,74-76H,3-15,17,19-21,23,25-39,41,43-47,49,51-55,57,59-61H2,1-2H3,(H,70,73)/b18-16-,24-22-,42-40+,50-48+,58-56+ |
| InChIKey |
ZRZKPGRYTXFZAR-DBFQVYAKNA-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 |
CCCCCCCCCCCCCCCCCCCCCCCC\C=C\CC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCC\C=C/C\C=C/CCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
