| SpectraBase Spectrum ID |
BDTsGPmYrMB |
| Name |
HexCer 31:4;3O(FA 18:1) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
931.711248317 u |
| Formula |
C55H97NO10 |
| InChI |
InChI=1S/C55H97NO10/c1-3-5-7-9-11-13-15-16-17-20-23-27-31-35-39-43-51(60)64-44-40-36-32-28-24-21-18-19-22-26-30-34-38-42-50(59)56-47(46-65-55-54(63)53(62)52(61)49(45-57)66-55)48(58)41-37-33-29-25-14-12-10-8-6-4-2/h14,16-17,19,22,25,30,34,37,41,47-49,52-55,57-58,61-63H,3-13,15,18,20-21,23-24,26-29,31-33,35-36,38-40,42-46H2,1-2H3,(H,56,59)/b17-16-,22-19-,25-14+,34-30-,41-37+ |
| InChIKey |
HTLRZKXGGFLNIL-MDQONHMENA-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 |
CCCCCCCC\C=C/CCCCCCCC(=O)OCCCCCCCC\C=C/C\C=C/CCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
