| SpectraBase Spectrum ID |
BvOdZ5q3rnB |
| Name |
HexCer 19:3;2O/26:2;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
861.669383505 u |
| Formula |
C51H91NO9 |
| InChI |
InChI=1S/C51H91NO9/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-45(55)50(59)52-43(42-60-51-49(58)48(57)47(56)46(41-53)61-51)44(54)39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h14,16,21-22,24-25,29,31,37,39,43-49,51,53-58H,3-13,15,17-20,23,26-28,30,32-36,38,40-42H2,1-2H3,(H,52,59)/b16-14+,22-21-,25-24-,31-29+,39-37+ |
| InChIKey |
HOSTWQBHHIXEOB-FJFDNSJGNA-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 |
CCCCCCCCCCC\C=C/C\C=C/CCCCCCCCC(O)C(=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 |
