| SpectraBase Spectrum ID |
FnMZXo0Q9zr |
| Name |
HexCer 42:5;3O(FA 16:1) |
| 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/c1-3-5-7-9-11-13-14-28-32-36-40-44-48-52-60(69)73-53-49-45-41-37-33-30-27-25-23-21-19-17-15-16-18-20-22-24-26-29-31-35-39-43-47-51-59(68)65-56(57(67)50-46-42-38-34-12-10-8-6-4-2)55-74-64-63(72)62(71)61(70)58(54-66)75-64/h4,6,12-14,16-19,34,46,50,56-58,61-64,66-67,70-72H,3,5,7-11,15,20-33,35-45,47-49,51-55H2,1-2H3,(H,65,68)/b6-4+,14-13-,18-16-,19-17-,34-12+,50-46+ |
| InChIKey |
XUBORVKVTBRZST-CNQBHADJNA-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 |
CCCCCC\C=C/CCCCCCCC(=O)OCCCCCCCCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CC\C=C\C |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
