| SpectraBase Spectrum ID |
6J103whdG5k |
| Name |
HexCer 21:3;2O/44:3 |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1123.971820110 u |
| Formula |
C71H129NO8 |
| InChI |
InChI=1S/C71H129NO8/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-47-49-51-53-55-57-59-61-67(75)72-64(63-79-71-70(78)69(77)68(76)66(62-73)80-71)65(74)60-58-56-54-52-50-48-46-20-18-16-14-12-10-8-6-4-2/h15,17-18,20-22,24-25,50,52,58,60,64-66,68-71,73-74,76-78H,3-14,16,19,23,26-49,51,53-57,59,61-63H2,1-2H3,(H,72,75)/b17-15-,20-18+,22-21-,25-24-,52-50+,60-58+ |
| InChIKey |
VKFAHWGHEKZTIW-QNWFYXPRNA-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+CH3COO]- |
| SMILES |
CCCCCCCC\C=C\CC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC\C=C/C\C=C/C\C=C/CCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
