| SpectraBase Spectrum ID |
94iN5OD7qy7 |
| Name |
HexCer 44:5;3O(FA 20:2) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1137.914699155 u |
| Formula |
C70H123NO10 |
| InChI |
InChI=1S/C70H123NO10/c1-3-5-7-9-11-13-14-15-16-28-32-35-38-42-46-50-54-58-66(75)79-59-55-51-47-43-39-36-33-30-27-25-23-21-19-17-18-20-22-24-26-29-31-34-37-41-45-49-53-57-65(74)71-62(63(73)56-52-48-44-40-12-10-8-6-4-2)61-80-70-69(78)68(77)67(76)64(60-72)81-70/h4,6,11-13,15-18,21,23,40,52,56,62-64,67-70,72-73,76-78H,3,5,7-10,14,19-20,22,24-39,41-51,53-55,57-61H2,1-2H3,(H,71,74)/b6-4+,13-11-,16-15-,18-17-,23-21-,40-12+,56-52+ |
| InChIKey |
XZDRNDBKYKTHMT-YNFVQVDINA-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+HCOO]- |
| SMILES |
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OCCCCCCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCC(=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 |
