| SpectraBase Spectrum ID |
4Q9l6JzFvrQ |
| Name |
HexCer 19:3;2O/40:3;2O |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1071.867748961 u |
| Formula |
C65H117NO10 |
| InChI |
InChI=1S/C65H117NO10/c1-3-5-7-9-11-13-15-16-28-32-35-39-43-47-51-58(68)57(56-75-65-64(73)63(72)62(71)59(55-67)76-65)66-60(69)52-48-44-40-36-33-29-26-24-22-20-18-17-19-21-23-25-27-30-34-38-42-46-50-54-74-61(70)53-49-45-41-37-31-14-12-10-8-6-4-2/h13,15,17,19-20,22,32,35,47,51,57-59,62-65,67-68,71-73H,3-12,14,16,18,21,23-31,33-34,36-46,48-50,52-56H2,1-2H3,(H,66,69)/b15-13+,19-17-,22-20-,35-32+,51-47+ |
| InChIKey |
AOFMRVRDWCFDBG-RFVNLTOWNA-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(=O)OCCCCCCCCCCC\C=C/C\C=C/CCCCCCCCCC(=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 |
